4-[[5-(2-amino-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[5-(2-cyano-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;3-methoxy-4-[[5-(2-methoxy-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-4-[[4-methoxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide

C104H106N26O15 — CID 160974813

IUPAC4-[[5-(2-amino-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[5-(2-cyano-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;3-methoxy-4-[[5-(2-methoxy-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-4-[[4-methoxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2nc(OC)c3c(-c4ccc(-c5ccc[nH]5)cc4)c[nH]c3n2)c(OC)c1.CNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4ccnc(N)c4)c[nH]c3n2)c(OC)c1.CNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4ccnc(OC)c4)c[nH]c3n2)c(OC)c1.Cc1cc(C(=O)N(C)C)ccc1Nc1nc(OC2CCOCC2)c2c(-c3ccnc(C#N)c3)c[nH]c2n1
InChIInChI=1S/C27H27N7O3.C26H28N6O5.C26H24N6O3.C25H27N7O4/c1-16-12-18(26(35)34(2)3)4-5-22(16)31-27-32-24-23(25(33-27)37-20-7-10-36-11-8-20)21(15-30-24)17-6-9-29-19(13-17)14-28;1-27-24(33)16-4-5-19(20(12-16)34-2)30-26-31-23-22(25(32-26)37-17-7-10-36-11-8-17)18(14-29-23)15-6-9-28-21(13-15)35-3;1-27-24(33)17-10-11-20(21(13-17)34-2)30-26-31-23-22(25(32-26)35-3)18(14-29-23)15-6-8-16(9-7-15)19-5-4-12-28-19;1-27-23(33)15-3-4-18(19(11-15)34-2)30-25-31-22-21(24(32-25)36-16-6-9-35-10-7-16)17(13-29-22)14-5-8-28-20(26)12-14/h4-6,9,12-13,15,20H,7-8,10-11H2,1-3H3,(H2,30,31,32,33);4-6,9,12-14,17H,7-8,10-11H2,1-3H3,(H,27,33)(H2,29,30,31,32);4-14,28H,1-3H3,(H,27,33)(H2,29,30,31,32);3-5,8,11-13,16H,6-7,9-10H2,1-2H3,(H2,26,28)(H,27,33)(H2,29,30,31,32)
InChIKeySYSJAEBWPBGLPP-UHFFFAOYSA-N
MW1960.16 g/mol
LogP15.91
Rot. Bonds28

About 4-[[5-(2-amino-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[5-(2-cyano-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;3-methoxy-4-[[5-(2-methoxy-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-4-[[4-methoxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide

4-[[5-(2-amino-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[5-(2-cyano-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;3-methoxy-4-[[5-(2-methoxy-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-4-[[4-methoxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide (PubChem CID 160974813) has the molecular formula C104H106N26O15 and a molecular weight of 1960.16 g/mol. Its IUPAC name is 4-[[5-(2-amino-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[5-(2-cyano-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;3-methoxy-4-[[5-(2-methoxy-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-4-[[4-methoxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[5-(2-amino-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[5-(2-cyano-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;3-methoxy-4-[[5-(2-methoxy-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-4-[[4-methoxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide
PubChem CID160974813
Molecular FormulaC104H106N26O15
Molecular Weight1960.16 g/mol
Exact Mass1958.83
IUPAC Name4-[[5-(2-amino-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[5-(2-cyano-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;3-methoxy-4-[[5-(2-methoxy-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-4-[[4-methoxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2nc(OC)c3c(-c4ccc(-c5ccc[nH]5)cc4)c[nH]c3n2)c(OC)c1.CNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4ccnc(N)c4)c[nH]c3n2)c(OC)c1.CNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4ccnc(OC)c4)c[nH]c3n2)c(OC)c1.Cc1cc(C(=O)N(C)C)ccc1Nc1nc(OC2CCOCC2)c2c(-c3ccnc(C#N)c3)c[nH]c2n1
InChIInChI=1S/C27H27N7O3.C26H28N6O5.C26H24N6O3.C25H27N7O4/c1-16-12-18(26(35)34(2)3)4-5-22(16)31-27-32-24-23(25(33-27)37-20-7-10-36-11-8-20)21(15-30-24)17-6-9-29-19(13-17)14-28;1-27-24(33)16-4-5-19(20(12-16)34-2)30-26-31-23-22(25(32-26)37-17-7-10-36-11-8-17)18(14-29-23)15-6-9-28-21(13-15)35-3;1-27-24(33)17-10-11-20(21(13-17)34-2)30-26-31-23-22(25(32-26)35-3)18(14-29-23)15-6-8-16(9-7-15)19-5-4-12-28-19;1-27-23(33)15-3-4-18(19(11-15)34-2)30-25-31-22-21(24(32-25)36-16-6-9-35-10-7-16)17(13-29-22)14-5-8-28-20(26)12-14/h4-6,9,12-13,15,20H,7-8,10-11H2,1-3H3,(H2,30,31,32,33);4-6,9,12-14,17H,7-8,10-11H2,1-3H3,(H,27,33)(H2,29,30,31,32);4-14,28H,1-3H3,(H,27,33)(H2,29,30,31,32);3-5,8,11-13,16H,6-7,9-10H2,1-2H3,(H2,26,28)(H,27,33)(H2,29,30,31,32)
InChIKeySYSJAEBWPBGLPP-UHFFFAOYSA-N
XLogP15.91
TPSA527.81 Ų
H-Bond Donors13
H-Bond Acceptors32
Rotatable Bonds28
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001960.16
LogP ≤ 515.91
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1032

Analyze 4-[[5-(2-amino-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[5-(2-cyano-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;3-methoxy-4-[[5-(2-methoxy-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-4-[[4-methoxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-amino-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[5-(2-cyano-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;3-methoxy-4-[[5-(2-methoxy-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-4-[[4-methoxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide?
The IUPAC name of 4-[[5-(2-amino-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[5-(2-cyano-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;3-methoxy-4-[[5-(2-methoxy-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-4-[[4-methoxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide (CID 160974813) is 4-[[5-(2-amino-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[5-(2-cyano-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;3-methoxy-4-[[5-(2-methoxy-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-4-[[4-methoxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 4-[[5-(2-amino-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[5-(2-cyano-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;3-methoxy-4-[[5-(2-methoxy-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-4-[[4-methoxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide?
The canonical SMILES for 4-[[5-(2-amino-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[5-(2-cyano-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;3-methoxy-4-[[5-(2-methoxy-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-4-[[4-methoxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide is CNC(=O)c1ccc(Nc2nc(OC)c3c(-c4ccc(-c5ccc[nH]5)cc4)c[nH]c3n2)c(OC)c1.CNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4ccnc(N)c4)c[nH]c3n2)c(OC)c1.CNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4ccnc(OC)c4)c[nH]c3n2)c(OC)c1.Cc1cc(C(=O)N(C)C)ccc1Nc1nc(OC2CCOCC2)c2c(-c3ccnc(C#N)c3)c[nH]c2n1.
What is the InChIKey of 4-[[5-(2-amino-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[5-(2-cyano-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;3-methoxy-4-[[5-(2-methoxy-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-4-[[4-methoxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide?
The InChIKey is SYSJAEBWPBGLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O3.C26H28N6O5.C26H24N6O3.C25H27N7O4/c1-16-12-18(26(35)34(2)3)4-5-22(16)31-27-32-24-23(25(33-27)37-20-7-10-36-11-8-20)21(15-30-24)17-6-9-29-19(13-17)14-28;1-27-24(33)16-4-5-19(20(12-16)34-2)30-26-31-23-22(25(32-26)37-17-7-10-36-11-8-17)18(14-29-23)15-6-9-28-21(13-15)35-3;1-27-24(33)17-10-11-20(21(13-17)34-2)30-26-31-23-22(25(32-26)35-3)18(14-29-23)15-6-8-16(9-7-15)19-5-4-12-28-19;1-27-23(33)15-3-4-18(19(11-15)34-2)30-25-31-22-21(24(32-25)36-16-6-9-35-10-7-16)17(13-29-22)14-5-8-28-20(26)12-14/h4-6,9,12-13,15,20H,7-8,10-11H2,1-3H3,(H2,30,31,32,33);4-6,9,12-14,17H,7-8,10-11H2,1-3H3,(H,27,33)(H2,29,30,31,32);4-14,28H,1-3H3,(H,27,33)(H2,29,30,31,32);3-5,8,11-13,16H,6-7,9-10H2,1-2H3,(H2,26,28)(H,27,33)(H2,29,30,31,32).
What are the key properties of 4-[[5-(2-amino-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[5-(2-cyano-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;3-methoxy-4-[[5-(2-methoxy-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-4-[[4-methoxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide?
4-[[5-(2-amino-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[5-(2-cyano-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;3-methoxy-4-[[5-(2-methoxy-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-4-[[4-methoxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide has a molecular weight of 1960.16 g/mol, XLogP of 15.91, 28 rotatable bonds, 13 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-amino-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[5-(2-cyano-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;3-methoxy-4-[[5-(2-methoxy-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-4-[[4-methoxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 160974813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).