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

C23H27N7O — CID 90001440

IUPAC2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(3-methylbutyl)pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NCCC(C)C)c2n1
InChIInChI=1S/C23H27N7O/c1-15(2)7-9-24-22-21-17(8-10-25-22)12-26-23(29-21)28-19-6-5-16(11-20(19)31-4)18-13-27-30(3)14-18/h5-6,8,10-15H,7,9H2,1-4H3,(H,24,25)(H,26,28,29)
InChIKeyRNQJDYAGBGETGI-UHFFFAOYSA-N
MW417.52 g/mol
LogP4.64
Rot. Bonds8

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

2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(3-methylbutyl)pyrido[3,4-d]pyrimidine-2,8-diamine (PubChem CID 90001440) has the molecular formula C23H27N7O and a molecular weight of 417.52 g/mol. Its IUPAC name is 2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(3-methylbutyl)pyrido[3,4-d]pyrimidine-2,8-diamine.

Molecular Properties

Compound Name2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(3-methylbutyl)pyrido[3,4-d]pyrimidine-2,8-diamine
PubChem CID90001440
Molecular FormulaC23H27N7O
Molecular Weight417.52 g/mol
Exact Mass417.23
IUPAC Name2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(3-methylbutyl)pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NCCC(C)C)c2n1
InChIInChI=1S/C23H27N7O/c1-15(2)7-9-24-22-21-17(8-10-25-22)12-26-23(29-21)28-19-6-5-16(11-20(19)31-4)18-13-27-30(3)14-18/h5-6,8,10-15H,7,9H2,1-4H3,(H,24,25)(H,26,28,29)
InChIKeyRNQJDYAGBGETGI-UHFFFAOYSA-N
XLogP4.64
TPSA89.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 54.64
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-(3-methylbutyl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The IUPAC name of 2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(3-methylbutyl)pyrido[3,4-d]pyrimidine-2,8-diamine (CID 90001440) is 2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(3-methylbutyl)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-(3-methylbutyl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The canonical SMILES for 2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(3-methylbutyl)pyrido[3,4-d]pyrimidine-2,8-diamine is COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NCCC(C)C)c2n1.
What is the InChIKey of 2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(3-methylbutyl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The InChIKey is RNQJDYAGBGETGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O/c1-15(2)7-9-24-22-21-17(8-10-25-22)12-26-23(29-21)28-19-6-5-16(11-20(19)31-4)18-13-27-30(3)14-18/h5-6,8,10-15H,7,9H2,1-4H3,(H,24,25)(H,26,28,29).
What are the key properties of 2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(3-methylbutyl)pyrido[3,4-d]pyrimidine-2,8-diamine?
2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(3-methylbutyl)pyrido[3,4-d]pyrimidine-2,8-diamine has a molecular weight of 417.52 g/mol, XLogP of 4.64, 8 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-(3-methylbutyl)pyrido[3,4-d]pyrimidine-2,8-diamine is sourced from PubChem (CID 90001440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).