(3R)-1-[[3-[4-amino-5-[3-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]pyrrolidin-3-ol;7-[3-[(4-methylpiperazin-1-yl)methyl]cyclobutyl]-5-[3-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-(2-methylsulfonylethyl)phenyl]-7-[3-(morpholin-4-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-(2-methylsulfonylethyl)phenyl]-7-[3-(pyrrolidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine

C97H127N21O10S4 — CID 161415746

IUPAC(3R)-1-[[3-[4-amino-5-[3-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]pyrrolidin-3-ol;7-[3-[(4-methylpiperazin-1-yl)methyl]cyclobutyl]-5-[3-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-(2-methylsulfonylethyl)phenyl]-7-[3-(morpholin-4-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-(2-methylsulfonylethyl)phenyl]-7-[3-(pyrrolidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN1CCN(CC2CC(n3cc(-c4cccc(CCS(C)(=O)=O)c4)c4c(N)ncnc43)C2)CC1.CS(=O)(=O)CCc1cccc(-c2cn(C3CC(CN4CCCC4)C3)c3ncnc(N)c23)c1.CS(=O)(=O)CCc1cccc(-c2cn(C3CC(CN4CCOCC4)C3)c3ncnc(N)c23)c1.CS(=O)(=O)CCc1cccc(-c2cn(C3CC(CN4CC[C@@H](O)C4)C3)c3ncnc(N)c23)c1
InChIInChI=1S/C25H34N6O2S.2C24H31N5O3S.C24H31N5O2S/c1-29-7-9-30(10-8-29)15-19-13-21(14-19)31-16-22(23-24(26)27-17-28-25(23)31)20-5-3-4-18(12-20)6-11-34(2,32)33;1-33(30,31)10-5-17-3-2-4-19(11-17)21-15-29(24-22(21)23(25)26-16-27-24)20-12-18(13-20)14-28-6-8-32-9-7-28;1-33(31,32)8-6-16-3-2-4-18(9-16)21-14-29(24-22(21)23(25)26-15-27-24)19-10-17(11-19)12-28-7-5-20(30)13-28;1-32(30,31)10-7-17-5-4-6-19(11-17)21-15-29(24-22(21)23(25)26-16-27-24)20-12-18(13-20)14-28-8-2-3-9-28/h3-5,12,16-17,19,21H,6-11,13-15H2,1-2H3,(H2,26,27,28);2-4,11,15-16,18,20H,5-10,12-14H2,1H3,(H2,25,26,27);2-4,9,14-15,17,19-20,30H,5-8,10-13H2,1H3,(H2,25,26,27);4-6,11,15-16,18,20H,2-3,7-10,12-14H2,1H3,(H2,25,26,27)/t;;17?,19?,20-;/m..1./s1
InChIKeyVWBGSWGUYDOFEU-DISOBSRTSA-N
MW1875.49 g/mol
LogP10.62
Rot. Bonds28

About (3R)-1-[[3-[4-amino-5-[3-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]pyrrolidin-3-ol;7-[3-[(4-methylpiperazin-1-yl)methyl]cyclobutyl]-5-[3-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-(2-methylsulfonylethyl)phenyl]-7-[3-(morpholin-4-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-(2-methylsulfonylethyl)phenyl]-7-[3-(pyrrolidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine

(3R)-1-[[3-[4-amino-5-[3-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]pyrrolidin-3-ol;7-[3-[(4-methylpiperazin-1-yl)methyl]cyclobutyl]-5-[3-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-(2-methylsulfonylethyl)phenyl]-7-[3-(morpholin-4-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-(2-methylsulfonylethyl)phenyl]-7-[3-(pyrrolidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 161415746) has the molecular formula C97H127N21O10S4 and a molecular weight of 1875.49 g/mol. Its IUPAC name is (3R)-1-[[3-[4-amino-5-[3-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]pyrrolidin-3-ol;7-[3-[(4-methylpiperazin-1-yl)methyl]cyclobutyl]-5-[3-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-(2-methylsulfonylethyl)phenyl]-7-[3-(morpholin-4-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-(2-methylsulfonylethyl)phenyl]-7-[3-(pyrrolidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name(3R)-1-[[3-[4-amino-5-[3-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]pyrrolidin-3-ol;7-[3-[(4-methylpiperazin-1-yl)methyl]cyclobutyl]-5-[3-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-(2-methylsulfonylethyl)phenyl]-7-[3-(morpholin-4-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-(2-methylsulfonylethyl)phenyl]-7-[3-(pyrrolidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID161415746
Molecular FormulaC97H127N21O10S4
Molecular Weight1875.49 g/mol
Exact Mass1873.90
IUPAC Name(3R)-1-[[3-[4-amino-5-[3-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]pyrrolidin-3-ol;7-[3-[(4-methylpiperazin-1-yl)methyl]cyclobutyl]-5-[3-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-(2-methylsulfonylethyl)phenyl]-7-[3-(morpholin-4-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-(2-methylsulfonylethyl)phenyl]-7-[3-(pyrrolidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN1CCN(CC2CC(n3cc(-c4cccc(CCS(C)(=O)=O)c4)c4c(N)ncnc43)C2)CC1.CS(=O)(=O)CCc1cccc(-c2cn(C3CC(CN4CCCC4)C3)c3ncnc(N)c23)c1.CS(=O)(=O)CCc1cccc(-c2cn(C3CC(CN4CCOCC4)C3)c3ncnc(N)c23)c1.CS(=O)(=O)CCc1cccc(-c2cn(C3CC(CN4CC[C@@H](O)C4)C3)c3ncnc(N)c23)c1
InChIInChI=1S/C25H34N6O2S.2C24H31N5O3S.C24H31N5O2S/c1-29-7-9-30(10-8-29)15-19-13-21(14-19)31-16-22(23-24(26)27-17-28-25(23)31)20-5-3-4-18(12-20)6-11-34(2,32)33;1-33(30,31)10-5-17-3-2-4-19(11-17)21-15-29(24-22(21)23(25)26-16-27-24)20-12-18(13-20)14-28-6-8-32-9-7-28;1-33(31,32)8-6-16-3-2-4-18(9-16)21-14-29(24-22(21)23(25)26-15-27-24)19-10-17(11-19)12-28-7-5-20(30)13-28;1-32(30,31)10-7-17-5-4-6-19(11-17)21-15-29(24-22(21)23(25)26-16-27-24)20-12-18(13-20)14-28-8-2-3-9-28/h3-5,12,16-17,19,21H,6-11,13-15H2,1-2H3,(H2,26,27,28);2-4,11,15-16,18,20H,5-10,12-14H2,1H3,(H2,25,26,27);2-4,9,14-15,17,19-20,30H,5-8,10-13H2,1H3,(H2,25,26,27);4-6,11,15-16,18,20H,2-3,7-10,12-14H2,1H3,(H2,25,26,27)/t;;17?,19?,20-;/m..1./s1
InChIKeyVWBGSWGUYDOFEU-DISOBSRTSA-N
XLogP10.62
TPSA409.14 Ų
H-Bond Donors5
H-Bond Acceptors31
Rotatable Bonds28
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001875.49
LogP ≤ 510.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1031

Analyze (3R)-1-[[3-[4-amino-5-[3-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]pyrrolidin-3-ol;7-[3-[(4-methylpiperazin-1-yl)methyl]cyclobutyl]-5-[3-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-(2-methylsulfonylethyl)phenyl]-7-[3-(morpholin-4-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-(2-methylsulfonylethyl)phenyl]-7-[3-(pyrrolidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[3-[4-amino-5-[3-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]pyrrolidin-3-ol;7-[3-[(4-methylpiperazin-1-yl)methyl]cyclobutyl]-5-[3-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-(2-methylsulfonylethyl)phenyl]-7-[3-(morpholin-4-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-(2-methylsulfonylethyl)phenyl]-7-[3-(pyrrolidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of (3R)-1-[[3-[4-amino-5-[3-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]pyrrolidin-3-ol;7-[3-[(4-methylpiperazin-1-yl)methyl]cyclobutyl]-5-[3-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-(2-methylsulfonylethyl)phenyl]-7-[3-(morpholin-4-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-(2-methylsulfonylethyl)phenyl]-7-[3-(pyrrolidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 161415746) is (3R)-1-[[3-[4-amino-5-[3-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]pyrrolidin-3-ol;7-[3-[(4-methylpiperazin-1-yl)methyl]cyclobutyl]-5-[3-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-(2-methylsulfonylethyl)phenyl]-7-[3-(morpholin-4-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-(2-methylsulfonylethyl)phenyl]-7-[3-(pyrrolidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for (3R)-1-[[3-[4-amino-5-[3-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]pyrrolidin-3-ol;7-[3-[(4-methylpiperazin-1-yl)methyl]cyclobutyl]-5-[3-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-(2-methylsulfonylethyl)phenyl]-7-[3-(morpholin-4-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-(2-methylsulfonylethyl)phenyl]-7-[3-(pyrrolidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for (3R)-1-[[3-[4-amino-5-[3-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]pyrrolidin-3-ol;7-[3-[(4-methylpiperazin-1-yl)methyl]cyclobutyl]-5-[3-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-(2-methylsulfonylethyl)phenyl]-7-[3-(morpholin-4-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-(2-methylsulfonylethyl)phenyl]-7-[3-(pyrrolidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine is CN1CCN(CC2CC(n3cc(-c4cccc(CCS(C)(=O)=O)c4)c4c(N)ncnc43)C2)CC1.CS(=O)(=O)CCc1cccc(-c2cn(C3CC(CN4CCCC4)C3)c3ncnc(N)c23)c1.CS(=O)(=O)CCc1cccc(-c2cn(C3CC(CN4CCOCC4)C3)c3ncnc(N)c23)c1.CS(=O)(=O)CCc1cccc(-c2cn(C3CC(CN4CC[C@@H](O)C4)C3)c3ncnc(N)c23)c1.
What is the InChIKey of (3R)-1-[[3-[4-amino-5-[3-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]pyrrolidin-3-ol;7-[3-[(4-methylpiperazin-1-yl)methyl]cyclobutyl]-5-[3-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-(2-methylsulfonylethyl)phenyl]-7-[3-(morpholin-4-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-(2-methylsulfonylethyl)phenyl]-7-[3-(pyrrolidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is VWBGSWGUYDOFEU-DISOBSRTSA-N. The full InChI is InChI=1S/C25H34N6O2S.2C24H31N5O3S.C24H31N5O2S/c1-29-7-9-30(10-8-29)15-19-13-21(14-19)31-16-22(23-24(26)27-17-28-25(23)31)20-5-3-4-18(12-20)6-11-34(2,32)33;1-33(30,31)10-5-17-3-2-4-19(11-17)21-15-29(24-22(21)23(25)26-16-27-24)20-12-18(13-20)14-28-6-8-32-9-7-28;1-33(31,32)8-6-16-3-2-4-18(9-16)21-14-29(24-22(21)23(25)26-15-27-24)19-10-17(11-19)12-28-7-5-20(30)13-28;1-32(30,31)10-7-17-5-4-6-19(11-17)21-15-29(24-22(21)23(25)26-16-27-24)20-12-18(13-20)14-28-8-2-3-9-28/h3-5,12,16-17,19,21H,6-11,13-15H2,1-2H3,(H2,26,27,28);2-4,11,15-16,18,20H,5-10,12-14H2,1H3,(H2,25,26,27);2-4,9,14-15,17,19-20,30H,5-8,10-13H2,1H3,(H2,25,26,27);4-6,11,15-16,18,20H,2-3,7-10,12-14H2,1H3,(H2,25,26,27)/t;;17?,19?,20-;/m..1./s1.
What are the key properties of (3R)-1-[[3-[4-amino-5-[3-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]pyrrolidin-3-ol;7-[3-[(4-methylpiperazin-1-yl)methyl]cyclobutyl]-5-[3-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-(2-methylsulfonylethyl)phenyl]-7-[3-(morpholin-4-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-(2-methylsulfonylethyl)phenyl]-7-[3-(pyrrolidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine?
(3R)-1-[[3-[4-amino-5-[3-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]pyrrolidin-3-ol;7-[3-[(4-methylpiperazin-1-yl)methyl]cyclobutyl]-5-[3-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-(2-methylsulfonylethyl)phenyl]-7-[3-(morpholin-4-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-(2-methylsulfonylethyl)phenyl]-7-[3-(pyrrolidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 1875.49 g/mol, XLogP of 10.62, 28 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[3-[4-amino-5-[3-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]pyrrolidin-3-ol;7-[3-[(4-methylpiperazin-1-yl)methyl]cyclobutyl]-5-[3-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-(2-methylsulfonylethyl)phenyl]-7-[3-(morpholin-4-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-(2-methylsulfonylethyl)phenyl]-7-[3-(pyrrolidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 161415746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).