[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(pyridin-2-ylmethyl)amino]piperidin-1-yl]methanone;1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

C57H65F2N13O4S — CID 87620973

IUPAC[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(pyridin-2-ylmethyl)amino]piperidin-1-yl]methanone;1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
SMILESCc1cc(Nc2ccnc(Nc3ccc(C(=O)N4CCC(N(C)Cc5ccccn5)CC4)cc3)n2)ccc1F.Cc1cc(Nc2ccnc(Nc3ccc(S(=O)(=O)N4CCC(O)(CN5CCCC5)CC4)cc3)n2)ccc1F
InChIInChI=1S/C30H32FN7O.C27H33FN6O3S/c1-21-19-24(10-11-27(21)31)34-28-12-16-33-30(36-28)35-23-8-6-22(7-9-23)29(39)38-17-13-26(14-18-38)37(2)20-25-5-3-4-15-32-25;1-20-18-22(6-9-24(20)28)30-25-10-13-29-26(32-25)31-21-4-7-23(8-5-21)38(36,37)34-16-11-27(35,12-17-34)19-33-14-2-3-15-33/h3-12,15-16,19,26H,13-14,17-18,20H2,1-2H3,(H2,33,34,35,36);4-10,13,18,35H,2-3,11-12,14-17,19H2,1H3,(H2,29,30,31,32)
InChIKeyMBZRYVIHDHFRHN-UHFFFAOYSA-N
MW1066.30 g/mol
LogP9.57
Rot. Bonds16

About [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(pyridin-2-ylmethyl)amino]piperidin-1-yl]methanone;1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(pyridin-2-ylmethyl)amino]piperidin-1-yl]methanone;1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol (PubChem CID 87620973) has the molecular formula C57H65F2N13O4S and a molecular weight of 1066.30 g/mol. Its IUPAC name is [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(pyridin-2-ylmethyl)amino]piperidin-1-yl]methanone;1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol.

Molecular Properties

Compound Name[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(pyridin-2-ylmethyl)amino]piperidin-1-yl]methanone;1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
PubChem CID87620973
Molecular FormulaC57H65F2N13O4S
Molecular Weight1066.30 g/mol
Exact Mass1065.50
IUPAC Name[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(pyridin-2-ylmethyl)amino]piperidin-1-yl]methanone;1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
SMILESCc1cc(Nc2ccnc(Nc3ccc(C(=O)N4CCC(N(C)Cc5ccccn5)CC4)cc3)n2)ccc1F.Cc1cc(Nc2ccnc(Nc3ccc(S(=O)(=O)N4CCC(O)(CN5CCCC5)CC4)cc3)n2)ccc1F
InChIInChI=1S/C30H32FN7O.C27H33FN6O3S/c1-21-19-24(10-11-27(21)31)34-28-12-16-33-30(36-28)35-23-8-6-22(7-9-23)29(39)38-17-13-26(14-18-38)37(2)20-25-5-3-4-15-32-25;1-20-18-22(6-9-24(20)28)30-25-10-13-29-26(32-25)31-21-4-7-23(8-5-21)38(36,37)34-16-11-27(35,12-17-34)19-33-14-2-3-15-33/h3-12,15-16,19,26H,13-14,17-18,20H2,1-2H3,(H2,33,34,35,36);4-10,13,18,35H,2-3,11-12,14-17,19H2,1H3,(H2,29,30,31,32)
InChIKeyMBZRYVIHDHFRHN-UHFFFAOYSA-N
XLogP9.57
TPSA196.97 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001066.30
LogP ≤ 59.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(pyridin-2-ylmethyl)amino]piperidin-1-yl]methanone;1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(pyridin-2-ylmethyl)amino]piperidin-1-yl]methanone;1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol?
The IUPAC name of [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(pyridin-2-ylmethyl)amino]piperidin-1-yl]methanone;1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol (CID 87620973) is [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(pyridin-2-ylmethyl)amino]piperidin-1-yl]methanone;1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol.
What is the SMILES notation for [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(pyridin-2-ylmethyl)amino]piperidin-1-yl]methanone;1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol?
The canonical SMILES for [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(pyridin-2-ylmethyl)amino]piperidin-1-yl]methanone;1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol is Cc1cc(Nc2ccnc(Nc3ccc(C(=O)N4CCC(N(C)Cc5ccccn5)CC4)cc3)n2)ccc1F.Cc1cc(Nc2ccnc(Nc3ccc(S(=O)(=O)N4CCC(O)(CN5CCCC5)CC4)cc3)n2)ccc1F.
What is the InChIKey of [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(pyridin-2-ylmethyl)amino]piperidin-1-yl]methanone;1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol?
The InChIKey is MBZRYVIHDHFRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN7O.C27H33FN6O3S/c1-21-19-24(10-11-27(21)31)34-28-12-16-33-30(36-28)35-23-8-6-22(7-9-23)29(39)38-17-13-26(14-18-38)37(2)20-25-5-3-4-15-32-25;1-20-18-22(6-9-24(20)28)30-25-10-13-29-26(32-25)31-21-4-7-23(8-5-21)38(36,37)34-16-11-27(35,12-17-34)19-33-14-2-3-15-33/h3-12,15-16,19,26H,13-14,17-18,20H2,1-2H3,(H2,33,34,35,36);4-10,13,18,35H,2-3,11-12,14-17,19H2,1H3,(H2,29,30,31,32).
What are the key properties of [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(pyridin-2-ylmethyl)amino]piperidin-1-yl]methanone;1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol?
[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(pyridin-2-ylmethyl)amino]piperidin-1-yl]methanone;1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol has a molecular weight of 1066.30 g/mol, XLogP of 9.57, 16 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(pyridin-2-ylmethyl)amino]piperidin-1-yl]methanone;1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol is sourced from PubChem (CID 87620973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).