ethyl 2-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2-azaspiro[4.5]decane-4-carboxylate

C27H36ClN5O3 — CID 163284587

IUPACethyl 2-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2-azaspiro[4.5]decane-4-carboxylate
SMILESCCOC(=O)C1CN(c2nc(Nc3cc4c(cc3OC)CCN(C)C4)ncc2Cl)CC12CCCCC2
InChIInChI=1S/C27H36ClN5O3/c1-4-36-25(34)20-16-33(17-27(20)9-6-5-7-10-27)24-21(28)14-29-26(31-24)30-22-12-19-15-32(2)11-8-18(19)13-23(22)35-3/h12-14,20H,4-11,15-17H2,1-3H3,(H,29,30,31)
InChIKeyPHIKYBWLPHLNQG-UHFFFAOYSA-N
MW514.07 g/mol
LogP4.82
Rot. Bonds6

About ethyl 2-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2-azaspiro[4.5]decane-4-carboxylate

ethyl 2-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2-azaspiro[4.5]decane-4-carboxylate (PubChem CID 163284587) has the molecular formula C27H36ClN5O3 and a molecular weight of 514.07 g/mol. Its IUPAC name is ethyl 2-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2-azaspiro[4.5]decane-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2-azaspiro[4.5]decane-4-carboxylate
PubChem CID163284587
Molecular FormulaC27H36ClN5O3
Molecular Weight514.07 g/mol
Exact Mass513.25
IUPAC Nameethyl 2-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2-azaspiro[4.5]decane-4-carboxylate
SMILESCCOC(=O)C1CN(c2nc(Nc3cc4c(cc3OC)CCN(C)C4)ncc2Cl)CC12CCCCC2
InChIInChI=1S/C27H36ClN5O3/c1-4-36-25(34)20-16-33(17-27(20)9-6-5-7-10-27)24-21(28)14-29-26(31-24)30-22-12-19-15-32(2)11-8-18(19)13-23(22)35-3/h12-14,20H,4-11,15-17H2,1-3H3,(H,29,30,31)
InChIKeyPHIKYBWLPHLNQG-UHFFFAOYSA-N
XLogP4.82
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.07
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2-azaspiro[4.5]decane-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-5,6-difluoro-3-methyl-2H-indol-3-yl]acetic acid
CID 155462239
1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-2H-indole-3-carboxylic acid
CID 155462267
(3R)-1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indole-3-carboxylic acid
CID 155462280
(3R)-1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indole-3-carboxylic acid;(3S)-1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indole-3-carboxylic acid
CID 167537849
methyl (2S)-2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]propanoate
CID 175235233
2-[(3S)-1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-6-fluoro-3-methyl-2H-indol-3-yl]acetic acid
CID 155462300
N-[4-(5-bromo-2,3-dihydroindol-1-yl)-5-chloropyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine
CID 155462192
N-[5-chloro-4-[6-(difluoromethyl)-2,3-dihydroindol-1-yl]pyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine
CID 155462223
4-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]oxy-3-methylphenol
CID 170076545
N-[5-chloro-4-(5-dimethylphosphanyl-2,3-dihydroindol-1-yl)pyrimidin-2-yl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine
CID 175769067
6-methoxy-2-methyl-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)-3,4-dihydro-1H-isoquinolin-7-amine
CID 165171835
2-[3-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]indazol-1-yl]acetic acid
CID 155462311

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2-azaspiro[4.5]decane-4-carboxylate?
The IUPAC name of ethyl 2-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2-azaspiro[4.5]decane-4-carboxylate (CID 163284587) is ethyl 2-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2-azaspiro[4.5]decane-4-carboxylate.
What is the SMILES notation for ethyl 2-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2-azaspiro[4.5]decane-4-carboxylate?
The canonical SMILES for ethyl 2-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2-azaspiro[4.5]decane-4-carboxylate is CCOC(=O)C1CN(c2nc(Nc3cc4c(cc3OC)CCN(C)C4)ncc2Cl)CC12CCCCC2.
What is the InChIKey of ethyl 2-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2-azaspiro[4.5]decane-4-carboxylate?
The InChIKey is PHIKYBWLPHLNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN5O3/c1-4-36-25(34)20-16-33(17-27(20)9-6-5-7-10-27)24-21(28)14-29-26(31-24)30-22-12-19-15-32(2)11-8-18(19)13-23(22)35-3/h12-14,20H,4-11,15-17H2,1-3H3,(H,29,30,31).
What are the key properties of ethyl 2-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2-azaspiro[4.5]decane-4-carboxylate?
ethyl 2-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2-azaspiro[4.5]decane-4-carboxylate has a molecular weight of 514.07 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2-azaspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 163284587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).