9-[4-[1-imino-3-[2-(2-methylmorpholin-4-yl)ethylimino]propan-2-yl]phenyl]-N-[1-(2-methoxyethyl)pyrazol-3-yl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine

C32H40N10O2 — CID 123287606

IUPAC9-[4-[1-imino-3-[2-(2-methylmorpholin-4-yl)ethylimino]propan-2-yl]phenyl]-N-[1-(2-methoxyethyl)pyrazol-3-yl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
SMILES[H]/N=C/C(/C=N/CCN1CCOC(C)C1)c1ccc(-c2c3c(nn2C)CCc2cnc(Nc4ccn(CCOC)n4)nc2-3)cc1
InChIInChI=1S/C32H40N10O2/c1-22-21-41(14-17-44-22)13-11-34-19-26(18-33)23-4-6-24(7-5-23)31-29-27(38-40(31)2)9-8-25-20-35-32(37-30(25)29)36-28-10-12-42(39-28)15-16-43-3/h4-7,10,12,18-20,22,26,33H,8-9,11,13-17,21H2,1-3H3,(H,35,36,37,39)/b33-18+,34-19+
InChIKeyZMXXQIJZQWHSLZ-XNSDDFDOSA-N
MW596.74 g/mol
LogP3.75
Rot. Bonds12

About 9-[4-[1-imino-3-[2-(2-methylmorpholin-4-yl)ethylimino]propan-2-yl]phenyl]-N-[1-(2-methoxyethyl)pyrazol-3-yl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine

9-[4-[1-imino-3-[2-(2-methylmorpholin-4-yl)ethylimino]propan-2-yl]phenyl]-N-[1-(2-methoxyethyl)pyrazol-3-yl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine (PubChem CID 123287606) has the molecular formula C32H40N10O2 and a molecular weight of 596.74 g/mol. Its IUPAC name is 9-[4-[1-imino-3-[2-(2-methylmorpholin-4-yl)ethylimino]propan-2-yl]phenyl]-N-[1-(2-methoxyethyl)pyrazol-3-yl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine.

Molecular Properties

Compound Name9-[4-[1-imino-3-[2-(2-methylmorpholin-4-yl)ethylimino]propan-2-yl]phenyl]-N-[1-(2-methoxyethyl)pyrazol-3-yl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
PubChem CID123287606
Molecular FormulaC32H40N10O2
Molecular Weight596.74 g/mol
Exact Mass596.33
IUPAC Name9-[4-[1-imino-3-[2-(2-methylmorpholin-4-yl)ethylimino]propan-2-yl]phenyl]-N-[1-(2-methoxyethyl)pyrazol-3-yl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
SMILES[H]/N=C/C(/C=N/CCN1CCOC(C)C1)c1ccc(-c2c3c(nn2C)CCc2cnc(Nc4ccn(CCOC)n4)nc2-3)cc1
InChIInChI=1S/C32H40N10O2/c1-22-21-41(14-17-44-22)13-11-34-19-26(18-33)23-4-6-24(7-5-23)31-29-27(38-40(31)2)9-8-25-20-35-32(37-30(25)29)36-28-10-12-42(39-28)15-16-43-3/h4-7,10,12,18-20,22,26,33H,8-9,11,13-17,21H2,1-3H3,(H,35,36,37,39)/b33-18+,34-19+
InChIKeyZMXXQIJZQWHSLZ-XNSDDFDOSA-N
XLogP3.75
TPSA131.36 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.74
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[1-imino-3-[2-(2-methylmorpholin-4-yl)ethylimino]propan-2-yl]phenyl]-N-[1-(2-methoxyethyl)pyrazol-3-yl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine?
The IUPAC name of 9-[4-[1-imino-3-[2-(2-methylmorpholin-4-yl)ethylimino]propan-2-yl]phenyl]-N-[1-(2-methoxyethyl)pyrazol-3-yl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine (CID 123287606) is 9-[4-[1-imino-3-[2-(2-methylmorpholin-4-yl)ethylimino]propan-2-yl]phenyl]-N-[1-(2-methoxyethyl)pyrazol-3-yl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine.
What is the SMILES notation for 9-[4-[1-imino-3-[2-(2-methylmorpholin-4-yl)ethylimino]propan-2-yl]phenyl]-N-[1-(2-methoxyethyl)pyrazol-3-yl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine?
The canonical SMILES for 9-[4-[1-imino-3-[2-(2-methylmorpholin-4-yl)ethylimino]propan-2-yl]phenyl]-N-[1-(2-methoxyethyl)pyrazol-3-yl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine is [H]/N=C/C(/C=N/CCN1CCOC(C)C1)c1ccc(-c2c3c(nn2C)CCc2cnc(Nc4ccn(CCOC)n4)nc2-3)cc1.
What is the InChIKey of 9-[4-[1-imino-3-[2-(2-methylmorpholin-4-yl)ethylimino]propan-2-yl]phenyl]-N-[1-(2-methoxyethyl)pyrazol-3-yl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine?
The InChIKey is ZMXXQIJZQWHSLZ-XNSDDFDOSA-N. The full InChI is InChI=1S/C32H40N10O2/c1-22-21-41(14-17-44-22)13-11-34-19-26(18-33)23-4-6-24(7-5-23)31-29-27(38-40(31)2)9-8-25-20-35-32(37-30(25)29)36-28-10-12-42(39-28)15-16-43-3/h4-7,10,12,18-20,22,26,33H,8-9,11,13-17,21H2,1-3H3,(H,35,36,37,39)/b33-18+,34-19+.
What are the key properties of 9-[4-[1-imino-3-[2-(2-methylmorpholin-4-yl)ethylimino]propan-2-yl]phenyl]-N-[1-(2-methoxyethyl)pyrazol-3-yl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine?
9-[4-[1-imino-3-[2-(2-methylmorpholin-4-yl)ethylimino]propan-2-yl]phenyl]-N-[1-(2-methoxyethyl)pyrazol-3-yl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine has a molecular weight of 596.74 g/mol, XLogP of 3.75, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[1-imino-3-[2-(2-methylmorpholin-4-yl)ethylimino]propan-2-yl]phenyl]-N-[1-(2-methoxyethyl)pyrazol-3-yl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine is sourced from PubChem (CID 123287606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).