4-[[2-(1-cyanocyclobutyl)-4-pyridinyl]amino]-2-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-N-ethylpyrimidine-5-carboxamide

C28H32N8O — CID 163261360

IUPAC4-[[2-(1-cyanocyclobutyl)-4-pyridinyl]amino]-2-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-N-ethylpyrimidine-5-carboxamide
SMILESCCNC(=O)c1cnc(Nc2ccc3c(c2)CCNC3(C)C)nc1Nc1ccnc(C2(C#N)CCC2)c1
InChIInChI=1S/C28H32N8O/c1-4-30-25(37)21-16-32-26(35-19-6-7-22-18(14-19)8-13-33-27(22,2)3)36-24(21)34-20-9-12-31-23(15-20)28(17-29)10-5-11-28/h6-7,9,12,14-16,33H,4-5,8,10-11,13H2,1-3H3,(H,30,37)(H2,31,32,34,35,36)
InChIKeyXFCZLEVVQDLKRA-UHFFFAOYSA-N
MW496.62 g/mol
LogP4.43
Rot. Bonds7

About 4-[[2-(1-cyanocyclobutyl)-4-pyridinyl]amino]-2-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-N-ethylpyrimidine-5-carboxamide

4-[[2-(1-cyanocyclobutyl)-4-pyridinyl]amino]-2-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-N-ethylpyrimidine-5-carboxamide (PubChem CID 163261360) has the molecular formula C28H32N8O and a molecular weight of 496.62 g/mol. Its IUPAC name is 4-[[2-(1-cyanocyclobutyl)-4-pyridinyl]amino]-2-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-N-ethylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[[2-(1-cyanocyclobutyl)-4-pyridinyl]amino]-2-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-N-ethylpyrimidine-5-carboxamide
PubChem CID163261360
Molecular FormulaC28H32N8O
Molecular Weight496.62 g/mol
Exact Mass496.27
IUPAC Name4-[[2-(1-cyanocyclobutyl)-4-pyridinyl]amino]-2-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-N-ethylpyrimidine-5-carboxamide
SMILESCCNC(=O)c1cnc(Nc2ccc3c(c2)CCNC3(C)C)nc1Nc1ccnc(C2(C#N)CCC2)c1
InChIInChI=1S/C28H32N8O/c1-4-30-25(37)21-16-32-26(35-19-6-7-22-18(14-19)8-13-33-27(22,2)3)36-24(21)34-20-9-12-31-23(15-20)28(17-29)10-5-11-28/h6-7,9,12,14-16,33H,4-5,8,10-11,13H2,1-3H3,(H,30,37)(H2,31,32,34,35,36)
InChIKeyXFCZLEVVQDLKRA-UHFFFAOYSA-N
XLogP4.43
TPSA127.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[[2-(1-cyanocyclobutyl)-4-pyridinyl]amino]-2-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-N-ethylpyrimidine-5-carboxamide with MolForge

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Related Compounds

4-[[2-(1-cyanocyclobutyl)-4-pyridinyl]amino]-2-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-N-ethylpyrimidine-5-carboxamide
CID 163261286
4-[[2-(1-cyanocyclopropyl)-4-pyridinyl]amino]-N-propan-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 155709224
4-[[(1E,3Z)-6-cyano-2-fluoro-6-methyl-1-(methylideneamino)hepta-1,3-dienyl]amino]-2-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-N-ethylpyrimidine-5-carboxamide
CID 155709282
2-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-4-[[2-(1-fluoro-2-methylpropan-2-yl)-4-pyridinyl]amino]pyrimidine-5-carbaldehyde;N-methylpropan-2-amine
CID 155709567
4-[[2-[1-(fluoromethyl)cyclopropyl]-4-pyridinyl]amino]-N-propan-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 155202965
4-[(2-tert-butyl-4-pyridinyl)amino]-2-[(1,1-dimethyl-2,3-dihydroisoindol-5-yl)amino]-N-propan-2-ylpyrimidine-5-carboxamide
CID 142557639
1-[4-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]pyrimidin-2-yl]cyclopropane-1-carbonitrile
CID 163261521
4-[[6-(2-cyanopropan-2-yl)-5-fluoro-2-pyridinyl]amino]-2-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
CID 155203252
4-[[2-(2-cyanopropan-2-yl)-4-pyridinyl]amino]-N-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide
CID 155709498
N-propan-2-yl-4-[(2-propan-2-yl-4-pyridinyl)amino]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide
CID 142557319
N-ethyl-4-[(6-propan-2-yloxy-2-pyridinyl)amino]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide
CID 142557620
4-[[2-(2-cyanopropan-2-yl)-4-pyridinyl]amino]-2-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-N-propan-2-ylpyrimidine-5-carboxamide
CID 155709595

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1-cyanocyclobutyl)-4-pyridinyl]amino]-2-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-N-ethylpyrimidine-5-carboxamide?
The IUPAC name of 4-[[2-(1-cyanocyclobutyl)-4-pyridinyl]amino]-2-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-N-ethylpyrimidine-5-carboxamide (CID 163261360) is 4-[[2-(1-cyanocyclobutyl)-4-pyridinyl]amino]-2-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-N-ethylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-[[2-(1-cyanocyclobutyl)-4-pyridinyl]amino]-2-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-N-ethylpyrimidine-5-carboxamide?
The canonical SMILES for 4-[[2-(1-cyanocyclobutyl)-4-pyridinyl]amino]-2-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-N-ethylpyrimidine-5-carboxamide is CCNC(=O)c1cnc(Nc2ccc3c(c2)CCNC3(C)C)nc1Nc1ccnc(C2(C#N)CCC2)c1.
What is the InChIKey of 4-[[2-(1-cyanocyclobutyl)-4-pyridinyl]amino]-2-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-N-ethylpyrimidine-5-carboxamide?
The InChIKey is XFCZLEVVQDLKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O/c1-4-30-25(37)21-16-32-26(35-19-6-7-22-18(14-19)8-13-33-27(22,2)3)36-24(21)34-20-9-12-31-23(15-20)28(17-29)10-5-11-28/h6-7,9,12,14-16,33H,4-5,8,10-11,13H2,1-3H3,(H,30,37)(H2,31,32,34,35,36).
What are the key properties of 4-[[2-(1-cyanocyclobutyl)-4-pyridinyl]amino]-2-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-N-ethylpyrimidine-5-carboxamide?
4-[[2-(1-cyanocyclobutyl)-4-pyridinyl]amino]-2-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-N-ethylpyrimidine-5-carboxamide has a molecular weight of 496.62 g/mol, XLogP of 4.43, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1-cyanocyclobutyl)-4-pyridinyl]amino]-2-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-N-ethylpyrimidine-5-carboxamide is sourced from PubChem (CID 163261360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).