6-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine

C30H23N9 — CID 58515183

IUPAC6-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine
SMILESCc1ccccc1-c1nc2ccccc2cc1Cn1nc(-c2ccc3nc(N)ncc3c2)c2c(N)ncnc21
InChIInChI=1S/C30H23N9/c1-17-6-2-4-8-22(17)26-21(12-18-7-3-5-9-23(18)36-26)15-39-29-25(28(31)34-16-35-29)27(38-39)19-10-11-24-20(13-19)14-33-30(32)37-24/h2-14,16H,15H2,1H3,(H2,31,34,35)(H2,32,33,37)
InChIKeyRSHFVTWGEIVPOR-UHFFFAOYSA-N
MW509.58 g/mol
LogP5.17
Rot. Bonds4

About 6-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine

6-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine (PubChem CID 58515183) has the molecular formula C30H23N9 and a molecular weight of 509.58 g/mol. Its IUPAC name is 6-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine.

Molecular Properties

Compound Name6-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine
PubChem CID58515183
Molecular FormulaC30H23N9
Molecular Weight509.58 g/mol
Exact Mass509.21
IUPAC Name6-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine
SMILESCc1ccccc1-c1nc2ccccc2cc1Cn1nc(-c2ccc3nc(N)ncc3c2)c2c(N)ncnc21
InChIInChI=1S/C30H23N9/c1-17-6-2-4-8-22(17)26-21(12-18-7-3-5-9-23(18)36-26)15-39-29-25(28(31)34-16-35-29)27(38-39)19-10-11-24-20(13-19)14-33-30(32)37-24/h2-14,16H,15H2,1H3,(H2,31,34,35)(H2,32,33,37)
InChIKeyRSHFVTWGEIVPOR-UHFFFAOYSA-N
XLogP5.17
TPSA134.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.58
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine?
The IUPAC name of 6-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine (CID 58515183) is 6-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine.
What is the SMILES notation for 6-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine?
The canonical SMILES for 6-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine is Cc1ccccc1-c1nc2ccccc2cc1Cn1nc(-c2ccc3nc(N)ncc3c2)c2c(N)ncnc21.
What is the InChIKey of 6-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine?
The InChIKey is RSHFVTWGEIVPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N9/c1-17-6-2-4-8-22(17)26-21(12-18-7-3-5-9-23(18)36-26)15-39-29-25(28(31)34-16-35-29)27(38-39)19-10-11-24-20(13-19)14-33-30(32)37-24/h2-14,16H,15H2,1H3,(H2,31,34,35)(H2,32,33,37).
What are the key properties of 6-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine?
6-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine has a molecular weight of 509.58 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine is sourced from PubChem (CID 58515183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).