N-[[1-[5-cyano-2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]methyl]-3,5-dimethoxybenzamide

C29H29N7O3 — CID 89471894

IUPACN-[[1-[5-cyano-2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]methyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NCC2CCN(c3nc(-c4cccc(-n5cccn5)c4)ncc3C#N)CC2)c1
InChIInChI=1S/C29H29N7O3/c1-38-25-14-22(15-26(16-25)39-2)29(37)32-18-20-7-11-35(12-8-20)28-23(17-30)19-31-27(34-28)21-5-3-6-24(13-21)36-10-4-9-33-36/h3-6,9-10,13-16,19-20H,7-8,11-12,18H2,1-2H3,(H,32,37)
InChIKeySLEGDYJBJAMCEM-UHFFFAOYSA-N
MW523.60 g/mol
LogP3.86
Rot. Bonds8

About N-[[1-[5-cyano-2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]methyl]-3,5-dimethoxybenzamide

N-[[1-[5-cyano-2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]methyl]-3,5-dimethoxybenzamide (PubChem CID 89471894) has the molecular formula C29H29N7O3 and a molecular weight of 523.60 g/mol. Its IUPAC name is N-[[1-[5-cyano-2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]methyl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[1-[5-cyano-2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]methyl]-3,5-dimethoxybenzamide
PubChem CID89471894
Molecular FormulaC29H29N7O3
Molecular Weight523.60 g/mol
Exact Mass523.23
IUPAC NameN-[[1-[5-cyano-2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]methyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NCC2CCN(c3nc(-c4cccc(-n5cccn5)c4)ncc3C#N)CC2)c1
InChIInChI=1S/C29H29N7O3/c1-38-25-14-22(15-26(16-25)39-2)29(37)32-18-20-7-11-35(12-8-20)28-23(17-30)19-31-27(34-28)21-5-3-6-24(13-21)36-10-4-9-33-36/h3-6,9-10,13-16,19-20H,7-8,11-12,18H2,1-2H3,(H,32,37)
InChIKeySLEGDYJBJAMCEM-UHFFFAOYSA-N
XLogP3.86
TPSA118.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.60
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[[1-[5-cyano-2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]methyl]-3,5-dimethoxybenzamide with MolForge

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Related Compounds

3-(cyclopropylmethoxy)-N-[[1-[5-fluoro-2-[3-(triazol-1-yl)phenyl]pyrimidin-4-yl]piperidin-4-yl]methyl]-5-methoxybenzamide
CID 89471625
3-(cyanomethoxy)-N-[[1-[5-fluoro-2-[3-(1H-pyrazol-5-yl)phenyl]pyrimidin-4-yl]piperidin-4-yl]methyl]-5-methoxybenzamide
CID 89471898
[1-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid
CID 89464458
3,5-dimethoxy-N-[7-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]-7-azaspiro[3.5]nonan-3-yl]benzamide
CID 89471576
1-[3-(cyclopropylmethoxy)-5-methoxyphenyl]-3-[1-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]butan-1-one
CID 158998251
3-(cyclopropylmethoxy)-N-[[1-[4-[3-(1H-imidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]piperidin-4-yl]methyl]-5-methoxybenzamide;2,2,2-trifluoroacetic acid
CID 71539128
3-[2-(2,4-dichlorophenyl)ethoxy]-5-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
CID 23396232
3-bromo-N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]benzamide
CID 121108956
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3,4-dimethylbenzamide
CID 121108885
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3-(dimethylamino)benzamide
CID 72716920
N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]pyrazine-2-carboxamide
CID 122136877
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-2,3-dimethoxybenzamide
CID 121108934

Frequently Asked Questions

What is the IUPAC name of N-[[1-[5-cyano-2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]methyl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[[1-[5-cyano-2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]methyl]-3,5-dimethoxybenzamide (CID 89471894) is N-[[1-[5-cyano-2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]methyl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[[1-[5-cyano-2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]methyl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[[1-[5-cyano-2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]methyl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)NCC2CCN(c3nc(-c4cccc(-n5cccn5)c4)ncc3C#N)CC2)c1.
What is the InChIKey of N-[[1-[5-cyano-2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]methyl]-3,5-dimethoxybenzamide?
The InChIKey is SLEGDYJBJAMCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O3/c1-38-25-14-22(15-26(16-25)39-2)29(37)32-18-20-7-11-35(12-8-20)28-23(17-30)19-31-27(34-28)21-5-3-6-24(13-21)36-10-4-9-33-36/h3-6,9-10,13-16,19-20H,7-8,11-12,18H2,1-2H3,(H,32,37).
What are the key properties of N-[[1-[5-cyano-2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]methyl]-3,5-dimethoxybenzamide?
N-[[1-[5-cyano-2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]methyl]-3,5-dimethoxybenzamide has a molecular weight of 523.60 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[5-cyano-2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]methyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 89471894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).