4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(4-methoxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide

C27H27N5O2 — CID 162362166

IUPAC4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(4-methoxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCOc1ccc(-c2cccc(NC(=O)N3CC=C(c4ncnc5[nH]c(C)c(C)c45)CC3)c2)cc1
InChIInChI=1S/C27H27N5O2/c1-17-18(2)30-26-24(17)25(28-16-29-26)20-11-13-32(14-12-20)27(33)31-22-6-4-5-21(15-22)19-7-9-23(34-3)10-8-19/h4-11,15-16H,12-14H2,1-3H3,(H,31,33)(H,28,29,30)
InChIKeyBJLGGRFJWDFWQM-UHFFFAOYSA-N
MW453.55 g/mol
LogP5.57
Rot. Bonds4

About 4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(4-methoxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide

4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(4-methoxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 162362166) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(4-methoxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound Name4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(4-methoxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID162362166
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC Name4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(4-methoxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCOc1ccc(-c2cccc(NC(=O)N3CC=C(c4ncnc5[nH]c(C)c(C)c45)CC3)c2)cc1
InChIInChI=1S/C27H27N5O2/c1-17-18(2)30-26-24(17)25(28-16-29-26)20-11-13-32(14-12-20)27(33)31-22-6-4-5-21(15-22)19-7-9-23(34-3)10-8-19/h4-11,15-16H,12-14H2,1-3H3,(H,31,33)(H,28,29,30)
InChIKeyBJLGGRFJWDFWQM-UHFFFAOYSA-N
XLogP5.57
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.55
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[[4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]phenyl] N,N-dimethylcarbamate
CID 162362037
4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3-pyridin-4-ylphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 162361974
N-[3-[3-[3-(dimethylamino)propoxy]phenyl]phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 162362106
N-[3-[3-[3-(methanesulfonamido)propoxy]phenyl]phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 162362135
N-(3-fluorophenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 162361969
N-(3-chlorophenyl)-4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 162362059
N-(3-fluorophenyl)-4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 162361954
N-(3-chlorophenyl)-4-(4,6,8-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 162362069
4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(3-phenylmethoxyphenoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 162362039
N-(1H-indazol-5-yl)-3-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxamide
CID 166207967
4-[3-chloro-5-(1,2-dihydroxyethyl)-2-pyridinyl]-N-(3-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 123484176
4-(4-methoxyphenyl)-2-methyl-N-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 134794013

Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(4-methoxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of 4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(4-methoxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide (CID 162362166) is 4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(4-methoxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for 4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(4-methoxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for 4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(4-methoxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide is COc1ccc(-c2cccc(NC(=O)N3CC=C(c4ncnc5[nH]c(C)c(C)c45)CC3)c2)cc1.
What is the InChIKey of 4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(4-methoxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is BJLGGRFJWDFWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2/c1-17-18(2)30-26-24(17)25(28-16-29-26)20-11-13-32(14-12-20)27(33)31-22-6-4-5-21(15-22)19-7-9-23(34-3)10-8-19/h4-11,15-16H,12-14H2,1-3H3,(H,31,33)(H,28,29,30).
What are the key properties of 4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(4-methoxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(4-methoxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 453.55 g/mol, XLogP of 5.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(4-methoxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 162362166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).