5-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-1-methylpyrazole-3-carboxamide

C20H20N8O — CID 56646021

IUPAC5-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-1-methylpyrazole-3-carboxamide
SMILESCn1nc(C(N)=O)cc1Nc1nccc(-c2ccc(N3CCCC3)c(C#N)c2)n1
InChIInChI=1S/C20H20N8O/c1-27-18(11-16(26-27)19(22)29)25-20-23-7-6-15(24-20)13-4-5-17(14(10-13)12-21)28-8-2-3-9-28/h4-7,10-11H,2-3,8-9H2,1H3,(H2,22,29)(H,23,24,25)
InChIKeyNRGGJOHFTZZREW-UHFFFAOYSA-N
MW388.44 g/mol
LogP2.19
Rot. Bonds5

About 5-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-1-methylpyrazole-3-carboxamide

5-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-1-methylpyrazole-3-carboxamide (PubChem CID 56646021) has the molecular formula C20H20N8O and a molecular weight of 388.44 g/mol. Its IUPAC name is 5-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-1-methylpyrazole-3-carboxamide
PubChem CID56646021
Molecular FormulaC20H20N8O
Molecular Weight388.44 g/mol
Exact Mass388.18
IUPAC Name5-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-1-methylpyrazole-3-carboxamide
SMILESCn1nc(C(N)=O)cc1Nc1nccc(-c2ccc(N3CCCC3)c(C#N)c2)n1
InChIInChI=1S/C20H20N8O/c1-27-18(11-16(26-27)19(22)29)25-20-23-7-6-15(24-20)13-4-5-17(14(10-13)12-21)28-8-2-3-9-28/h4-7,10-11H,2-3,8-9H2,1H3,(H2,22,29)(H,23,24,25)
InChIKeyNRGGJOHFTZZREW-UHFFFAOYSA-N
XLogP2.19
TPSA125.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]benzamide;N-[4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]phenyl]acetamide
CID 158864698
[2-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-1,3-oxazol-5-yl] carbamate
CID 118035883
5-[2-[(3-methyl-1,2-oxazol-5-yl)amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile
CID 56645831
5-[2-[3-[2-(1-methylpiperidin-4-yl)acetyl]anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile
CID 162138236
2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile
CID 59588113
5-[2-[[1-methyl-3-(4-methylpiperazine-1-carbonyl)pyrazol-5-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 70874158
3-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide
CID 56646631
5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile
CID 56593541
5-[[4-[7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N,N,1-trimethylpyrazole-3-carboxamide
CID 145428092
4-amino-4-[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]imino-2-methyliminobutanoic acid
CID 123663680
methyl 2-[4-(azocan-1-yl)-3-cyanophenyl]pyridine-4-carboxylate
CID 71156736
[(2R)-1-[2-cyano-4-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]phenyl]pyrrolidin-2-yl] carbamate
CID 118035891

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-1-methylpyrazole-3-carboxamide?
The IUPAC name of 5-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-1-methylpyrazole-3-carboxamide (CID 56646021) is 5-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 5-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 5-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-1-methylpyrazole-3-carboxamide is Cn1nc(C(N)=O)cc1Nc1nccc(-c2ccc(N3CCCC3)c(C#N)c2)n1.
What is the InChIKey of 5-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-1-methylpyrazole-3-carboxamide?
The InChIKey is NRGGJOHFTZZREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N8O/c1-27-18(11-16(26-27)19(22)29)25-20-23-7-6-15(24-20)13-4-5-17(14(10-13)12-21)28-8-2-3-9-28/h4-7,10-11H,2-3,8-9H2,1H3,(H2,22,29)(H,23,24,25).
What are the key properties of 5-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-1-methylpyrazole-3-carboxamide?
5-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-1-methylpyrazole-3-carboxamide has a molecular weight of 388.44 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 56646021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).