4-[(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)amino]-2-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-6-yl)amino]pyrimidine-5-carbonitrile

C27H31N7O — CID 171755665

IUPAC4-[(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)amino]-2-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-6-yl)amino]pyrimidine-5-carbonitrile
SMILESCCC1(O)CCc2ccc(Nc3nc(Nc4ccc5c(c4)CCN(C)C5(C)C)ncc3C#N)nc21
InChIInChI=1S/C27H31N7O/c1-5-27(35)12-10-17-6-9-22(31-23(17)27)32-24-19(15-28)16-29-25(33-24)30-20-7-8-21-18(14-20)11-13-34(4)26(21,2)3/h6-9,14,16,35H,5,10-13H2,1-4H3,(H2,29,30,31,32,33)
InChIKeyZAVRQVLVUGBDOF-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.50
Rot. Bonds5

About 4-[(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)amino]-2-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-6-yl)amino]pyrimidine-5-carbonitrile

4-[(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)amino]-2-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-6-yl)amino]pyrimidine-5-carbonitrile (PubChem CID 171755665) has the molecular formula C27H31N7O and a molecular weight of 469.59 g/mol. Its IUPAC name is 4-[(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)amino]-2-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-6-yl)amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)amino]-2-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-6-yl)amino]pyrimidine-5-carbonitrile
PubChem CID171755665
Molecular FormulaC27H31N7O
Molecular Weight469.59 g/mol
Exact Mass469.26
IUPAC Name4-[(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)amino]-2-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-6-yl)amino]pyrimidine-5-carbonitrile
SMILESCCC1(O)CCc2ccc(Nc3nc(Nc4ccc5c(c4)CCN(C)C5(C)C)ncc3C#N)nc21
InChIInChI=1S/C27H31N7O/c1-5-27(35)12-10-17-6-9-22(31-23(17)27)32-24-19(15-28)16-29-25(33-24)30-20-7-8-21-18(14-20)11-13-34(4)26(21,2)3/h6-9,14,16,35H,5,10-13H2,1-4H3,(H2,29,30,31,32,33)
InChIKeyZAVRQVLVUGBDOF-UHFFFAOYSA-N
XLogP4.50
TPSA109.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)amino]-2-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-6-yl)amino]pyrimidine-5-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 7-[[5-cyano-4-[(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate
CID 171755697
4-[[(7S)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-2-[4-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)anilino]pyrimidine-5-carbonitrile
CID 171755583
tert-butyl 7-[[5-cyano-4-[(7-ethyl-7-trimethylsilyloxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate
CID 171755698
4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidine-5-carbonitrile
CID 167247972
4-[[(7S)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-ynylpyrimidine-5-carboxamide
CID 155204475
2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile
CID 171755675
4-[[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-2-[4-[4-(4-oxobutyl)piperazin-1-yl]anilino]-N-prop-2-enylpyrimidine-5-carboxamide
CID 171098604
4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidine-5-carbonitrile
CID 171575427
(7R)-7-ethyl-2-[6-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-5,6-dihydrocyclopenta[b]pyridin-7-ol
CID 170327195
2-[(5-ethyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[[6-[(1-oxothiolan-1-ylidene)amino]-2-pyridinyl]amino]pyrimidine-5-carbonitrile
CID 167247824
(7R)-7-ethyl-2-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5,6-dihydrocyclopenta[b]pyridin-7-ol
CID 170004519
4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[[5-(2-hydroxyethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidine-5-carbonitrile
CID 167248424

Frequently Asked Questions

What is the IUPAC name of 4-[(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)amino]-2-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-6-yl)amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)amino]-2-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-6-yl)amino]pyrimidine-5-carbonitrile (CID 171755665) is 4-[(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)amino]-2-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-6-yl)amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)amino]-2-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-6-yl)amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)amino]-2-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-6-yl)amino]pyrimidine-5-carbonitrile is CCC1(O)CCc2ccc(Nc3nc(Nc4ccc5c(c4)CCN(C)C5(C)C)ncc3C#N)nc21.
What is the InChIKey of 4-[(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)amino]-2-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-6-yl)amino]pyrimidine-5-carbonitrile?
The InChIKey is ZAVRQVLVUGBDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O/c1-5-27(35)12-10-17-6-9-22(31-23(17)27)32-24-19(15-28)16-29-25(33-24)30-20-7-8-21-18(14-20)11-13-34(4)26(21,2)3/h6-9,14,16,35H,5,10-13H2,1-4H3,(H2,29,30,31,32,33).
What are the key properties of 4-[(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)amino]-2-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-6-yl)amino]pyrimidine-5-carbonitrile?
4-[(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)amino]-2-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-6-yl)amino]pyrimidine-5-carbonitrile has a molecular weight of 469.59 g/mol, XLogP of 4.50, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)amino]-2-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-6-yl)amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 171755665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).