2-[[5-cyano-4-methoxy-6-(quinolin-6-ylamino)pyrimidin-2-yl]amino]-3-methylbutanamide

C20H21N7O2 — CID 77405098

IUPAC2-[[5-cyano-4-methoxy-6-(quinolin-6-ylamino)pyrimidin-2-yl]amino]-3-methylbutanamide
SMILESCOc1nc(NC(C(N)=O)C(C)C)nc(Nc2ccc3ncccc3c2)c1C#N
InChIInChI=1S/C20H21N7O2/c1-11(2)16(17(22)28)25-20-26-18(14(10-21)19(27-20)29-3)24-13-6-7-15-12(9-13)5-4-8-23-15/h4-9,11,16H,1-3H3,(H2,22,28)(H2,24,25,26,27)
InChIKeyUJVXIGRMWACKSF-UHFFFAOYSA-N
MW391.44 g/mol
LogP2.57
Rot. Bonds7

About 2-[[5-cyano-4-methoxy-6-(quinolin-6-ylamino)pyrimidin-2-yl]amino]-3-methylbutanamide

2-[[5-cyano-4-methoxy-6-(quinolin-6-ylamino)pyrimidin-2-yl]amino]-3-methylbutanamide (PubChem CID 77405098) has the molecular formula C20H21N7O2 and a molecular weight of 391.44 g/mol. Its IUPAC name is 2-[[5-cyano-4-methoxy-6-(quinolin-6-ylamino)pyrimidin-2-yl]amino]-3-methylbutanamide.

Molecular Properties

Compound Name2-[[5-cyano-4-methoxy-6-(quinolin-6-ylamino)pyrimidin-2-yl]amino]-3-methylbutanamide
PubChem CID77405098
Molecular FormulaC20H21N7O2
Molecular Weight391.44 g/mol
Exact Mass391.18
IUPAC Name2-[[5-cyano-4-methoxy-6-(quinolin-6-ylamino)pyrimidin-2-yl]amino]-3-methylbutanamide
SMILESCOc1nc(NC(C(N)=O)C(C)C)nc(Nc2ccc3ncccc3c2)c1C#N
InChIInChI=1S/C20H21N7O2/c1-11(2)16(17(22)28)25-20-26-18(14(10-21)19(27-20)29-3)24-13-6-7-15-12(9-13)5-4-8-23-15/h4-9,11,16H,1-3H3,(H2,22,28)(H2,24,25,26,27)
InChIKeyUJVXIGRMWACKSF-UHFFFAOYSA-N
XLogP2.57
TPSA138.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[5-cyano-4-methoxy-6-(quinolin-6-ylamino)pyrimidin-2-yl]amino]-3-methylbutanamide with MolForge

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Related Compounds

3-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-(quinolin-6-ylamino)-1,2,4-triazine-6-carboxamide
CID 72705614
methyl 2-(quinolin-6-ylamino)propanoate
CID 66172945
3-methyl-2-(quinolin-6-ylamino)butanoic acid
CID 82539325
(2R)-2-[[5-cyano-4-[3-(3-methyl-2-pyridinyl)anilino]-6-phenylmethoxypyrimidin-2-yl]amino]butanamide
CID 159806385
3-[[(2R)-1-amino-4,4-difluoro-1-oxobutan-2-yl]amino]-5-(quinolin-6-ylamino)-1,2,4-triazine-6-carboxamide
CID 118097603
6-methoxy-2-N-quinolin-6-ylpyridine-2,3-diamine
CID 115320727
methyl 3-hydroxy-2-methyl-3-quinolin-6-ylpropanoate
CID 63971839
6-[(1-amino-3-methyl-1-oxobutan-2-yl)-methylamino]-5-fluoro-2-(quinolin-6-ylamino)pyridine-3-carboxamide
CID 123570338
2-(quinolin-6-ylamino)pyridin-3-ol
CID 139352880
6,7-dimethoxy-2-N-quinolin-6-yl-4-N-(3,4,5-trimethoxyphenyl)quinazoline-2,4-diamine
CID 117085172
5-[(1-amino-1-oxo-4-thiophen-2-ylbutan-2-yl)amino]-3-(quinolin-6-ylamino)pyrazine-2-carboxamide
CID 123575061
2-N-quinolin-6-ylpyridine-2,3-diamine
CID 62634591

Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyano-4-methoxy-6-(quinolin-6-ylamino)pyrimidin-2-yl]amino]-3-methylbutanamide?
The IUPAC name of 2-[[5-cyano-4-methoxy-6-(quinolin-6-ylamino)pyrimidin-2-yl]amino]-3-methylbutanamide (CID 77405098) is 2-[[5-cyano-4-methoxy-6-(quinolin-6-ylamino)pyrimidin-2-yl]amino]-3-methylbutanamide.
What is the SMILES notation for 2-[[5-cyano-4-methoxy-6-(quinolin-6-ylamino)pyrimidin-2-yl]amino]-3-methylbutanamide?
The canonical SMILES for 2-[[5-cyano-4-methoxy-6-(quinolin-6-ylamino)pyrimidin-2-yl]amino]-3-methylbutanamide is COc1nc(NC(C(N)=O)C(C)C)nc(Nc2ccc3ncccc3c2)c1C#N.
What is the InChIKey of 2-[[5-cyano-4-methoxy-6-(quinolin-6-ylamino)pyrimidin-2-yl]amino]-3-methylbutanamide?
The InChIKey is UJVXIGRMWACKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2/c1-11(2)16(17(22)28)25-20-26-18(14(10-21)19(27-20)29-3)24-13-6-7-15-12(9-13)5-4-8-23-15/h4-9,11,16H,1-3H3,(H2,22,28)(H2,24,25,26,27).
What are the key properties of 2-[[5-cyano-4-methoxy-6-(quinolin-6-ylamino)pyrimidin-2-yl]amino]-3-methylbutanamide?
2-[[5-cyano-4-methoxy-6-(quinolin-6-ylamino)pyrimidin-2-yl]amino]-3-methylbutanamide has a molecular weight of 391.44 g/mol, XLogP of 2.57, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyano-4-methoxy-6-(quinolin-6-ylamino)pyrimidin-2-yl]amino]-3-methylbutanamide is sourced from PubChem (CID 77405098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).