8-N-(2,2-dimethylpropyl)-2-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]-6-methyl-1H-pyrido[3,4-d]pyrimidine-2,8-diamine

C27H37N7O2 — CID 172733590

IUPAC8-N-(2,2-dimethylpropyl)-2-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]-6-methyl-1H-pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOCCn1c(-c2ccc(C3(N)N=Cc4cc(C)nc(NCC(C)(C)C)c4N3)c(OC)c2)cnc1C
InChIInChI=1S/C27H37N7O2/c1-17-12-20-14-31-27(28,33-24(20)25(32-17)30-16-26(3,4)5)21-9-8-19(13-23(21)36-7)22-15-29-18(2)34(22)10-11-35-6/h8-9,12-15,33H,10-11,16,28H2,1-7H3,(H,30,32)
InChIKeyICYHSDMVQSLBDB-UHFFFAOYSA-N
MW491.64 g/mol
LogP4.29
Rot. Bonds8

About 8-N-(2,2-dimethylpropyl)-2-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]-6-methyl-1H-pyrido[3,4-d]pyrimidine-2,8-diamine

8-N-(2,2-dimethylpropyl)-2-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]-6-methyl-1H-pyrido[3,4-d]pyrimidine-2,8-diamine (PubChem CID 172733590) has the molecular formula C27H37N7O2 and a molecular weight of 491.64 g/mol. Its IUPAC name is 8-N-(2,2-dimethylpropyl)-2-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]-6-methyl-1H-pyrido[3,4-d]pyrimidine-2,8-diamine.

Molecular Properties

Compound Name8-N-(2,2-dimethylpropyl)-2-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]-6-methyl-1H-pyrido[3,4-d]pyrimidine-2,8-diamine
PubChem CID172733590
Molecular FormulaC27H37N7O2
Molecular Weight491.64 g/mol
Exact Mass491.30
IUPAC Name8-N-(2,2-dimethylpropyl)-2-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]-6-methyl-1H-pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOCCn1c(-c2ccc(C3(N)N=Cc4cc(C)nc(NCC(C)(C)C)c4N3)c(OC)c2)cnc1C
InChIInChI=1S/C27H37N7O2/c1-17-12-20-14-31-27(28,33-24(20)25(32-17)30-16-26(3,4)5)21-9-8-19(13-23(21)36-7)22-15-29-18(2)34(22)10-11-35-6/h8-9,12-15,33H,10-11,16,28H2,1-7H3,(H,30,32)
InChIKeyICYHSDMVQSLBDB-UHFFFAOYSA-N
XLogP4.29
TPSA111.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-(1,5-dimethylimidazol-2-yl)-2-methoxyphenyl]-8-N-(2,2-dimethylpropyl)-6-methyl-1H-pyrido[3,4-d]pyrimidine-2,8-diamine
CID 172734505
8-N-(2,2-dimethylpropyl)-2-[4-(4-ethyl-1,2,4-triazol-3-yl)-2-methoxyphenyl]-6-methyl-1H-pyrido[3,4-d]pyrimidine-2,8-diamine
CID 172786800
2-[4-(2,4-dimethyl-1,3-oxazol-5-yl)-2-ethoxyphenyl]-8-N-(2,2-dimethylpropyl)-6-methyl-1H-pyrido[3,4-d]pyrimidine-2,8-diamine
CID 172681486
2-[2-(difluoromethoxy)-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(2-methoxy-2-methylpropyl)-6-methyl-1H-pyrido[3,4-d]pyrimidine-2,8-diamine
CID 160666996
2-[4-(2,4-dimethyl-1,3-oxazol-5-yl)-2-methoxyphenyl]-6-methyl-8-N-(oxan-4-yl)-1H-pyrido[3,4-d]pyrimidine-2,8-diamine
CID 172759934
2-[2-methoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-8-N-[1-(oxan-4-yl)ethyl]-1H-pyrido[3,4-d]pyrimidine-2,8-diamine
CID 172843641
2-N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-8-N-(2,2-dimethylpropyl)-6-methylpyrido[3,4-d]pyrimidine-2,8-diamine
CID 73387151
N-(2,2-dimethylpropyl)-2-[[2-methoxy-4-(3-methyltriazol-4-yl)phenyl]methyl]-6-methylpyrido[3,4-d]pyrimidin-8-amine
CID 159726779
8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-(3-methyltriazol-4-yl)phenyl]-6-methylpyrido[3,4-d]pyrimidine-2,8-diamine
CID 91864586
4-(3,4-dimethoxyphenyl)-N-(2,2-dimethylpropyl)-6-methylpyrimidin-2-amine
CID 70810179
4-[[[5-(4-fluorophenyl)-1-(2-methoxyethyl)imidazol-2-yl]amino]methyl]-2-methoxyphenol
CID 3284600
N-(2,2-dimethylpropyl)-6,7-dimethoxyisoquinolin-1-amine
CID 106537879

Frequently Asked Questions

What is the IUPAC name of 8-N-(2,2-dimethylpropyl)-2-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]-6-methyl-1H-pyrido[3,4-d]pyrimidine-2,8-diamine?
The IUPAC name of 8-N-(2,2-dimethylpropyl)-2-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]-6-methyl-1H-pyrido[3,4-d]pyrimidine-2,8-diamine (CID 172733590) is 8-N-(2,2-dimethylpropyl)-2-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]-6-methyl-1H-pyrido[3,4-d]pyrimidine-2,8-diamine.
What is the SMILES notation for 8-N-(2,2-dimethylpropyl)-2-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]-6-methyl-1H-pyrido[3,4-d]pyrimidine-2,8-diamine?
The canonical SMILES for 8-N-(2,2-dimethylpropyl)-2-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]-6-methyl-1H-pyrido[3,4-d]pyrimidine-2,8-diamine is COCCn1c(-c2ccc(C3(N)N=Cc4cc(C)nc(NCC(C)(C)C)c4N3)c(OC)c2)cnc1C.
What is the InChIKey of 8-N-(2,2-dimethylpropyl)-2-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]-6-methyl-1H-pyrido[3,4-d]pyrimidine-2,8-diamine?
The InChIKey is ICYHSDMVQSLBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O2/c1-17-12-20-14-31-27(28,33-24(20)25(32-17)30-16-26(3,4)5)21-9-8-19(13-23(21)36-7)22-15-29-18(2)34(22)10-11-35-6/h8-9,12-15,33H,10-11,16,28H2,1-7H3,(H,30,32).
What are the key properties of 8-N-(2,2-dimethylpropyl)-2-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]-6-methyl-1H-pyrido[3,4-d]pyrimidine-2,8-diamine?
8-N-(2,2-dimethylpropyl)-2-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]-6-methyl-1H-pyrido[3,4-d]pyrimidine-2,8-diamine has a molecular weight of 491.64 g/mol, XLogP of 4.29, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(2,2-dimethylpropyl)-2-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]-6-methyl-1H-pyrido[3,4-d]pyrimidine-2,8-diamine is sourced from PubChem (CID 172733590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).