N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-methyl-8-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyrimidin-2-amine

C27H31N7O2 — CID 118348963

IUPACN-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-methyl-8-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyrimidin-2-amine
SMILESCOc1cc(-c2cnc(C)n2C)ccc1Nc1ncc2cc(C)nc(N3CC4(CCOCC4)C3)c2n1
InChIInChI=1S/C27H31N7O2/c1-17-11-20-13-29-26(32-24(20)25(30-17)34-15-27(16-34)7-9-36-10-8-27)31-21-6-5-19(12-23(21)35-4)22-14-28-18(2)33(22)3/h5-6,11-14H,7-10,15-16H2,1-4H3,(H,29,31,32)
InChIKeyMREGPHLPNRKUHN-UHFFFAOYSA-N
MW485.59 g/mol
LogP4.41
Rot. Bonds5

About N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-methyl-8-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyrimidin-2-amine

N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-methyl-8-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyrimidin-2-amine (PubChem CID 118348963) has the molecular formula C27H31N7O2 and a molecular weight of 485.59 g/mol. Its IUPAC name is N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-methyl-8-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-methyl-8-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyrimidin-2-amine
PubChem CID118348963
Molecular FormulaC27H31N7O2
Molecular Weight485.59 g/mol
Exact Mass485.25
IUPAC NameN-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-methyl-8-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyrimidin-2-amine
SMILESCOc1cc(-c2cnc(C)n2C)ccc1Nc1ncc2cc(C)nc(N3CC4(CCOCC4)C3)c2n1
InChIInChI=1S/C27H31N7O2/c1-17-11-20-13-29-26(32-24(20)25(30-17)34-15-27(16-34)7-9-36-10-8-27)31-21-6-5-19(12-23(21)35-4)22-14-28-18(2)33(22)3/h5-6,11-14H,7-10,15-16H2,1-4H3,(H,29,31,32)
InChIKeyMREGPHLPNRKUHN-UHFFFAOYSA-N
XLogP4.41
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-methyl-8-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyrimidin-2-amine?
The IUPAC name of N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-methyl-8-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyrimidin-2-amine (CID 118348963) is N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-methyl-8-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyrimidin-2-amine.
What is the SMILES notation for N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-methyl-8-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyrimidin-2-amine?
The canonical SMILES for N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-methyl-8-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyrimidin-2-amine is COc1cc(-c2cnc(C)n2C)ccc1Nc1ncc2cc(C)nc(N3CC4(CCOCC4)C3)c2n1.
What is the InChIKey of N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-methyl-8-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyrimidin-2-amine?
The InChIKey is MREGPHLPNRKUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O2/c1-17-11-20-13-29-26(32-24(20)25(30-17)34-15-27(16-34)7-9-36-10-8-27)31-21-6-5-19(12-23(21)35-4)22-14-28-18(2)33(22)3/h5-6,11-14H,7-10,15-16H2,1-4H3,(H,29,31,32).
What are the key properties of N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-methyl-8-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyrimidin-2-amine?
N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-methyl-8-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyrimidin-2-amine has a molecular weight of 485.59 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-methyl-8-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyrimidin-2-amine is sourced from PubChem (CID 118348963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).