N-(3-aminopropyl)-N-[[3-[6-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-(piperazin-1-ylmethyl)phenyl]pyrimidine;N-ethyl-N-[[3-[2-[3-(3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carboxylic acid

C125H148F4N22O7S — CID 158098215

IUPACN-(3-aminopropyl)-N-[[3-[6-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-(piperazin-1-ylmethyl)phenyl]pyrimidine;N-ethyl-N-[[3-[2-[3-(3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carboxylic acid
SMILESCCN(Cc1cccc(-c2ccnc(CCCc3cccc(OC)c3)n2)c1)C1CCNC1.CCN(Cc1cccc(-c2ccnc(NCCc3cc(F)cc(F)c3)n2)c1)C[C@H]1CCCN1.CS(=O)(=O)N(CCCN)Cc1cccc(-c2cc(NCCc3ccc(O)cc3)ncn2)c1.Fc1cc(F)cc(CCCc2nccc(-c3cccc(CN4CCNCC4)c3)n2)c1.O=C(O)C1CN(Cc2cccc(-c3ccnc(CCCc4ccc(O)cc4)n3)c2)CCN1
InChIInChI=1S/C27H34N4O.C26H31F2N5.C25H28N4O3.C24H26F2N4.C23H29N5O3S/c1-3-31(24-13-15-28-19-24)20-22-9-4-10-23(17-22)26-14-16-29-27(30-26)12-6-8-21-7-5-11-25(18-21)32-2;1-2-33(18-24-7-4-10-29-24)17-20-5-3-6-21(13-20)25-9-12-31-26(32-25)30-11-8-19-14-22(27)16-23(28)15-19;30-21-9-7-18(8-10-21)3-2-6-24-27-12-11-22(28-24)20-5-1-4-19(15-20)16-29-14-13-26-23(17-29)25(31)32;25-21-14-18(15-22(26)16-21)3-2-6-24-28-8-7-23(29-24)20-5-1-4-19(13-20)17-30-11-9-27-10-12-30;1-32(30,31)28(13-3-11-24)16-19-4-2-5-20(14-19)22-15-23(27-17-26-22)25-12-10-18-6-8-21(29)9-7-18/h4-5,7,9-11,14,16-18,24,28H,3,6,8,12-13,15,19-20H2,1-2H3;3,5-6,9,12-16,24,29H,2,4,7-8,10-11,17-18H2,1H3,(H,30,31,32);1,4-5,7-12,15,23,26,30H,2-3,6,13-14,16-17H2,(H,31,32);1,4-5,7-8,13-16,27H,2-3,6,9-12,17H2;2,4-9,14-15,17,29H,3,10-13,16,24H2,1H3,(H,25,26,27)/t;24-;;;/m.1.../s1
InChIKeyFOXRRXWGKQRQQT-ACRNNOJJSA-N
MW2178.76 g/mol
LogP18.66
Rot. Bonds46

About N-(3-aminopropyl)-N-[[3-[6-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-(piperazin-1-ylmethyl)phenyl]pyrimidine;N-ethyl-N-[[3-[2-[3-(3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carboxylic acid

N-(3-aminopropyl)-N-[[3-[6-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-(piperazin-1-ylmethyl)phenyl]pyrimidine;N-ethyl-N-[[3-[2-[3-(3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carboxylic acid (PubChem CID 158098215) has the molecular formula C125H148F4N22O7S and a molecular weight of 2178.76 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[[3-[6-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-(piperazin-1-ylmethyl)phenyl]pyrimidine;N-ethyl-N-[[3-[2-[3-(3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[[3-[6-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-(piperazin-1-ylmethyl)phenyl]pyrimidine;N-ethyl-N-[[3-[2-[3-(3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carboxylic acid
PubChem CID158098215
Molecular FormulaC125H148F4N22O7S
Molecular Weight2178.76 g/mol
Exact Mass2177.16
IUPAC NameN-(3-aminopropyl)-N-[[3-[6-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-(piperazin-1-ylmethyl)phenyl]pyrimidine;N-ethyl-N-[[3-[2-[3-(3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carboxylic acid
SMILESCCN(Cc1cccc(-c2ccnc(CCCc3cccc(OC)c3)n2)c1)C1CCNC1.CCN(Cc1cccc(-c2ccnc(NCCc3cc(F)cc(F)c3)n2)c1)C[C@H]1CCCN1.CS(=O)(=O)N(CCCN)Cc1cccc(-c2cc(NCCc3ccc(O)cc3)ncn2)c1.Fc1cc(F)cc(CCCc2nccc(-c3cccc(CN4CCNCC4)c3)n2)c1.O=C(O)C1CN(Cc2cccc(-c3ccnc(CCCc4ccc(O)cc4)n3)c2)CCN1
InChIInChI=1S/C27H34N4O.C26H31F2N5.C25H28N4O3.C24H26F2N4.C23H29N5O3S/c1-3-31(24-13-15-28-19-24)20-22-9-4-10-23(17-22)26-14-16-29-27(30-26)12-6-8-21-7-5-11-25(18-21)32-2;1-2-33(18-24-7-4-10-29-24)17-20-5-3-6-21(13-20)25-9-12-31-26(32-25)30-11-8-19-14-22(27)16-23(28)15-19;30-21-9-7-18(8-10-21)3-2-6-24-27-12-11-22(28-24)20-5-1-4-19(15-20)16-29-14-13-26-23(17-29)25(31)32;25-21-14-18(15-22(26)16-21)3-2-6-24-28-8-7-23(29-24)20-5-1-4-19(13-20)17-30-11-9-27-10-12-30;1-32(30,31)28(13-3-11-24)16-19-4-2-5-20(14-19)22-15-23(27-17-26-22)25-12-10-18-6-8-21(29)9-7-18/h4-5,7,9-11,14,16-18,24,28H,3,6,8,12-13,15,19-20H2,1-2H3;3,5-6,9,12-16,24,29H,2,4,7-8,10-11,17-18H2,1H3,(H,30,31,32);1,4-5,7-12,15,23,26,30H,2-3,6,13-14,16-17H2,(H,31,32);1,4-5,7-8,13-16,27H,2-3,6,9-12,17H2;2,4-9,14-15,17,29H,3,10-13,16,24H2,1H3,(H,25,26,27)/t;24-;;;/m.1.../s1
InChIKeyFOXRRXWGKQRQQT-ACRNNOJJSA-N
XLogP18.66
TPSA364.43 Ų
H-Bond Donors10
H-Bond Acceptors27
Rotatable Bonds46
Heavy Atoms159
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002178.76
LogP ≤ 518.66
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1027

Analyze N-(3-aminopropyl)-N-[[3-[6-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-(piperazin-1-ylmethyl)phenyl]pyrimidine;N-ethyl-N-[[3-[2-[3-(3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[[3-[6-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-(piperazin-1-ylmethyl)phenyl]pyrimidine;N-ethyl-N-[[3-[2-[3-(3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carboxylic acid?
The IUPAC name of N-(3-aminopropyl)-N-[[3-[6-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-(piperazin-1-ylmethyl)phenyl]pyrimidine;N-ethyl-N-[[3-[2-[3-(3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carboxylic acid (CID 158098215) is N-(3-aminopropyl)-N-[[3-[6-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-(piperazin-1-ylmethyl)phenyl]pyrimidine;N-ethyl-N-[[3-[2-[3-(3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carboxylic acid.
What is the SMILES notation for N-(3-aminopropyl)-N-[[3-[6-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-(piperazin-1-ylmethyl)phenyl]pyrimidine;N-ethyl-N-[[3-[2-[3-(3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carboxylic acid?
The canonical SMILES for N-(3-aminopropyl)-N-[[3-[6-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-(piperazin-1-ylmethyl)phenyl]pyrimidine;N-ethyl-N-[[3-[2-[3-(3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carboxylic acid is CCN(Cc1cccc(-c2ccnc(CCCc3cccc(OC)c3)n2)c1)C1CCNC1.CCN(Cc1cccc(-c2ccnc(NCCc3cc(F)cc(F)c3)n2)c1)C[C@H]1CCCN1.CS(=O)(=O)N(CCCN)Cc1cccc(-c2cc(NCCc3ccc(O)cc3)ncn2)c1.Fc1cc(F)cc(CCCc2nccc(-c3cccc(CN4CCNCC4)c3)n2)c1.O=C(O)C1CN(Cc2cccc(-c3ccnc(CCCc4ccc(O)cc4)n3)c2)CCN1.
What is the InChIKey of N-(3-aminopropyl)-N-[[3-[6-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-(piperazin-1-ylmethyl)phenyl]pyrimidine;N-ethyl-N-[[3-[2-[3-(3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carboxylic acid?
The InChIKey is FOXRRXWGKQRQQT-ACRNNOJJSA-N. The full InChI is InChI=1S/C27H34N4O.C26H31F2N5.C25H28N4O3.C24H26F2N4.C23H29N5O3S/c1-3-31(24-13-15-28-19-24)20-22-9-4-10-23(17-22)26-14-16-29-27(30-26)12-6-8-21-7-5-11-25(18-21)32-2;1-2-33(18-24-7-4-10-29-24)17-20-5-3-6-21(13-20)25-9-12-31-26(32-25)30-11-8-19-14-22(27)16-23(28)15-19;30-21-9-7-18(8-10-21)3-2-6-24-27-12-11-22(28-24)20-5-1-4-19(15-20)16-29-14-13-26-23(17-29)25(31)32;25-21-14-18(15-22(26)16-21)3-2-6-24-28-8-7-23(29-24)20-5-1-4-19(13-20)17-30-11-9-27-10-12-30;1-32(30,31)28(13-3-11-24)16-19-4-2-5-20(14-19)22-15-23(27-17-26-22)25-12-10-18-6-8-21(29)9-7-18/h4-5,7,9-11,14,16-18,24,28H,3,6,8,12-13,15,19-20H2,1-2H3;3,5-6,9,12-16,24,29H,2,4,7-8,10-11,17-18H2,1H3,(H,30,31,32);1,4-5,7-12,15,23,26,30H,2-3,6,13-14,16-17H2,(H,31,32);1,4-5,7-8,13-16,27H,2-3,6,9-12,17H2;2,4-9,14-15,17,29H,3,10-13,16,24H2,1H3,(H,25,26,27)/t;24-;;;/m.1.../s1.
What are the key properties of N-(3-aminopropyl)-N-[[3-[6-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-(piperazin-1-ylmethyl)phenyl]pyrimidine;N-ethyl-N-[[3-[2-[3-(3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carboxylic acid?
N-(3-aminopropyl)-N-[[3-[6-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-(piperazin-1-ylmethyl)phenyl]pyrimidine;N-ethyl-N-[[3-[2-[3-(3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carboxylic acid has a molecular weight of 2178.76 g/mol, XLogP of 18.66, 46 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[[3-[6-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-(piperazin-1-ylmethyl)phenyl]pyrimidine;N-ethyl-N-[[3-[2-[3-(3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 158098215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).