ethyl 7-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C23H31N7O3 — CID 131954255

IUPACethyl 7-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1CCc2ccc(Nc3nc(N[C@@H]4CCCC[C@@H]4N)ncc3C(N)=O)cc2C1
InChIInChI=1S/C23H31N7O3/c1-2-33-23(32)30-10-9-14-7-8-16(11-15(14)13-30)27-21-17(20(25)31)12-26-22(29-21)28-19-6-4-3-5-18(19)24/h7-8,11-12,18-19H,2-6,9-10,13,24H2,1H3,(H2,25,31)(H2,26,27,28,29)/t18-,19+/m0/s1
InChIKeyBLRGSARCLBQSQM-RBUKOAKNSA-N
MW453.55 g/mol
LogP2.52
Rot. Bonds6

About ethyl 7-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

ethyl 7-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 131954255) has the molecular formula C23H31N7O3 and a molecular weight of 453.55 g/mol. Its IUPAC name is ethyl 7-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID131954255
Molecular FormulaC23H31N7O3
Molecular Weight453.55 g/mol
Exact Mass453.25
IUPAC Nameethyl 7-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1CCc2ccc(Nc3nc(N[C@@H]4CCCC[C@@H]4N)ncc3C(N)=O)cc2C1
InChIInChI=1S/C23H31N7O3/c1-2-33-23(32)30-10-9-14-7-8-16(11-15(14)13-30)27-21-17(20(25)31)12-26-22(29-21)28-19-6-4-3-5-18(19)24/h7-8,11-12,18-19H,2-6,9-10,13,24H2,1H3,(H2,25,31)(H2,26,27,28,29)/t18-,19+/m0/s1
InChIKeyBLRGSARCLBQSQM-RBUKOAKNSA-N
XLogP2.52
TPSA148.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze ethyl 7-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

Prt-060318
CID 11493841
8-(2,3-dihydro-1H-inden-5-yl)-2-({4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl}amino)-5-oxo-5H,8H-pyrido[2,3-d]pyrimidine-6-carboxamide
CID 16059729
2-cyano-4-[(2,2-dimethylpropyl)amino]-N-{2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108892
2-cyano-4-(cyclohexylamino)-N-{2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108902
2-cyano-4-[(2,2-dimethylpropyl)amino]-N-{2-[3-(4-methylpiperazin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108904
8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-({4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl}amino)-5-oxo-5H,8H-pyrido[2,3-d]pyrimidine-6-carboxamide
CID 24937369
8-(2,3-dihydro-1H-inden-5-yl)-N-ethoxy-2-({4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl}amino)-5-oxo-5H,8H-pyrido[2,3-d]pyrimidine-6-carboxamide
CID 24937370
8-(2,3-dihydro-1H-inden-5-yl)-2-({4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl}amino)-5-oxo-N-(propan-2-yloxy)-5H,8H-pyrido[2,3-d]pyrimidine-6-carboxamide
CID 24937495
8-(2,3-dihydro-1H-inden-5-yl)-N-(2-hydroxyethyl)-2-({4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl}amino)-5-oxo-5H,8H-pyrido[2,3-d]pyrimidine-6-carboxamide
CID 24937497
8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-({4-[2-(3-oxopiperazin-1-yl)ethyl]phenyl}amino)-5H,8H-pyrido[2,3-d]pyrimidine-6-carboxamide
CID 24937622
8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-({4-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]phenyl}amino)-5-oxo-5H,8H-pyrido[2,3-d]pyrimidine-6-carboxamide
CID 25218654
8-(2,3-dihydro-1H-inden-5-yl)-N-methyl-2-({4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl}amino)-5-oxo-5H,8H-pyrido[2,3-d]pyrimidine-6-carboxamide
CID 16058788

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of ethyl 7-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 131954255) is ethyl 7-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for ethyl 7-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for ethyl 7-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCOC(=O)N1CCc2ccc(Nc3nc(N[C@@H]4CCCC[C@@H]4N)ncc3C(N)=O)cc2C1.
What is the InChIKey of ethyl 7-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is BLRGSARCLBQSQM-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H31N7O3/c1-2-33-23(32)30-10-9-14-7-8-16(11-15(14)13-30)27-21-17(20(25)31)12-26-22(29-21)28-19-6-4-3-5-18(19)24/h7-8,11-12,18-19H,2-6,9-10,13,24H2,1H3,(H2,25,31)(H2,26,27,28,29)/t18-,19+/m0/s1.
What are the key properties of ethyl 7-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
ethyl 7-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 453.55 g/mol, XLogP of 2.52, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 131954255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).