2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(1-methylcyclohexyl)pyrido[3,4-d]pyrimidine-2,8-diamine

C25H29N7O — CID 73386886

IUPAC2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(1-methylcyclohexyl)pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NC3(C)CCCCC3)c2n1
InChIInChI=1S/C25H29N7O/c1-25(10-5-4-6-11-25)31-23-22-18(9-12-26-23)14-27-24(30-22)29-20-8-7-17(13-21(20)33-3)19-15-28-32(2)16-19/h7-9,12-16H,4-6,10-11H2,1-3H3,(H,26,31)(H,27,29,30)
InChIKeyNSTSQWCQKNBBLI-UHFFFAOYSA-N
MW443.56 g/mol
LogP5.31
Rot. Bonds6

About 2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(1-methylcyclohexyl)pyrido[3,4-d]pyrimidine-2,8-diamine

2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(1-methylcyclohexyl)pyrido[3,4-d]pyrimidine-2,8-diamine (PubChem CID 73386886) has the molecular formula C25H29N7O and a molecular weight of 443.56 g/mol. Its IUPAC name is 2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(1-methylcyclohexyl)pyrido[3,4-d]pyrimidine-2,8-diamine.

Molecular Properties

Compound Name2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(1-methylcyclohexyl)pyrido[3,4-d]pyrimidine-2,8-diamine
PubChem CID73386886
Molecular FormulaC25H29N7O
Molecular Weight443.56 g/mol
Exact Mass443.24
IUPAC Name2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(1-methylcyclohexyl)pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NC3(C)CCCCC3)c2n1
InChIInChI=1S/C25H29N7O/c1-25(10-5-4-6-11-25)31-23-22-18(9-12-26-23)14-27-24(30-22)29-20-8-7-17(13-21(20)33-3)19-15-28-32(2)16-19/h7-9,12-16H,4-6,10-11H2,1-3H3,(H,26,31)(H,27,29,30)
InChIKeyNSTSQWCQKNBBLI-UHFFFAOYSA-N
XLogP5.31
TPSA89.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.56
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(1-methylcyclohexyl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The IUPAC name of 2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(1-methylcyclohexyl)pyrido[3,4-d]pyrimidine-2,8-diamine (CID 73386886) is 2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(1-methylcyclohexyl)pyrido[3,4-d]pyrimidine-2,8-diamine.
What is the SMILES notation for 2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(1-methylcyclohexyl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The canonical SMILES for 2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(1-methylcyclohexyl)pyrido[3,4-d]pyrimidine-2,8-diamine is COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NC3(C)CCCCC3)c2n1.
What is the InChIKey of 2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(1-methylcyclohexyl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The InChIKey is NSTSQWCQKNBBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O/c1-25(10-5-4-6-11-25)31-23-22-18(9-12-26-23)14-27-24(30-22)29-20-8-7-17(13-21(20)33-3)19-15-28-32(2)16-19/h7-9,12-16H,4-6,10-11H2,1-3H3,(H,26,31)(H,27,29,30).
What are the key properties of 2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(1-methylcyclohexyl)pyrido[3,4-d]pyrimidine-2,8-diamine?
2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(1-methylcyclohexyl)pyrido[3,4-d]pyrimidine-2,8-diamine has a molecular weight of 443.56 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(1-methylcyclohexyl)pyrido[3,4-d]pyrimidine-2,8-diamine is sourced from PubChem (CID 73386886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).