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

C32H29N5O3 — CID 162362039

IUPAC4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(3-phenylmethoxyphenoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCc1c[nH]c2ncnc(C3=CCN(C(=O)Nc4cccc(Oc5cccc(OCc6ccccc6)c5)c4)CC3)c12
InChIInChI=1S/C32H29N5O3/c1-22-19-33-31-29(22)30(34-21-35-31)24-13-15-37(16-14-24)32(38)36-25-9-5-11-27(17-25)40-28-12-6-10-26(18-28)39-20-23-7-3-2-4-8-23/h2-13,17-19,21H,14-16,20H2,1H3,(H,36,38)(H,33,34,35)
InChIKeyNYOZZACQGGCRNW-UHFFFAOYSA-N
MW531.62 g/mol
LogP6.96
Rot. Bonds7

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

4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(3-phenylmethoxyphenoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 162362039) has the molecular formula C32H29N5O3 and a molecular weight of 531.62 g/mol. Its IUPAC name is 4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(3-phenylmethoxyphenoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound Name4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(3-phenylmethoxyphenoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID162362039
Molecular FormulaC32H29N5O3
Molecular Weight531.62 g/mol
Exact Mass531.23
IUPAC Name4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(3-phenylmethoxyphenoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCc1c[nH]c2ncnc(C3=CCN(C(=O)Nc4cccc(Oc5cccc(OCc6ccccc6)c5)c4)CC3)c12
InChIInChI=1S/C32H29N5O3/c1-22-19-33-31-29(22)30(34-21-35-31)24-13-15-37(16-14-24)32(38)36-25-9-5-11-27(17-25)40-28-12-6-10-26(18-28)39-20-23-7-3-2-4-8-23/h2-13,17-19,21H,14-16,20H2,1H3,(H,36,38)(H,33,34,35)
InChIKeyNYOZZACQGGCRNW-UHFFFAOYSA-N
XLogP6.96
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.62
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-[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
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-(methanesulfonamido)propoxy]phenyl]phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 162362135
[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
N-[3-(4-fluorophenoxy)phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 90832560
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
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-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 162362059
N-(3-bromophenyl)-6-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 162362172
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
(3aR,5R,6S,7aS)-5,6-dihydroxy-N-(3-phenylmethoxyphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
CID 72912891

Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(3-phenylmethoxyphenoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of 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) is 4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(3-phenylmethoxyphenoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for 4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(3-phenylmethoxyphenoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for 4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(3-phenylmethoxyphenoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide is Cc1c[nH]c2ncnc(C3=CCN(C(=O)Nc4cccc(Oc5cccc(OCc6ccccc6)c5)c4)CC3)c12.
What is the InChIKey of 4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(3-phenylmethoxyphenoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is NYOZZACQGGCRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O3/c1-22-19-33-31-29(22)30(34-21-35-31)24-13-15-37(16-14-24)32(38)36-25-9-5-11-27(17-25)40-28-12-6-10-26(18-28)39-20-23-7-3-2-4-8-23/h2-13,17-19,21H,14-16,20H2,1H3,(H,36,38)(H,33,34,35).
What are the key properties of 4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(3-phenylmethoxyphenoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(3-phenylmethoxyphenoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 531.62 g/mol, XLogP of 6.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(3-phenylmethoxyphenoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 162362039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).