4-[[2-[2-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl-methylamino]ethyl-methylamino]methyl]-N-[4-(3-chloroanilino)quinazolin-6-yl]benzamide

C39H37Cl2N11O — CID 25242643

IUPAC4-[[2-[2-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl-methylamino]ethyl-methylamino]methyl]-N-[4-(3-chloroanilino)quinazolin-6-yl]benzamide
SMILESCN(CCN(C)Cc1ccc(C(=O)Nc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)cc1)CCn1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21
InChIInChI=1S/C39H37Cl2N11O/c1-50(18-19-52-38-34(36(42)44-24-46-38)35(49-52)26-10-12-28(40)13-11-26)16-17-51(2)22-25-6-8-27(9-7-25)39(53)48-31-14-15-33-32(21-31)37(45-23-43-33)47-30-5-3-4-29(41)20-30/h3-15,20-21,23-24H,16-19,22H2,1-2H3,(H,48,53)(H2,42,44,46)(H,43,45,47)
InChIKeyOEJQOBRQZABLAP-UHFFFAOYSA-N
MW746.71 g/mol
LogP7.39
Rot. Bonds13

About 4-[[2-[2-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl-methylamino]ethyl-methylamino]methyl]-N-[4-(3-chloroanilino)quinazolin-6-yl]benzamide

4-[[2-[2-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl-methylamino]ethyl-methylamino]methyl]-N-[4-(3-chloroanilino)quinazolin-6-yl]benzamide (PubChem CID 25242643) has the molecular formula C39H37Cl2N11O and a molecular weight of 746.71 g/mol. Its IUPAC name is 4-[[2-[2-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl-methylamino]ethyl-methylamino]methyl]-N-[4-(3-chloroanilino)quinazolin-6-yl]benzamide.

Molecular Properties

Compound Name4-[[2-[2-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl-methylamino]ethyl-methylamino]methyl]-N-[4-(3-chloroanilino)quinazolin-6-yl]benzamide
PubChem CID25242643
Molecular FormulaC39H37Cl2N11O
Molecular Weight746.71 g/mol
Exact Mass745.26
IUPAC Name4-[[2-[2-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl-methylamino]ethyl-methylamino]methyl]-N-[4-(3-chloroanilino)quinazolin-6-yl]benzamide
SMILESCN(CCN(C)Cc1ccc(C(=O)Nc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)cc1)CCn1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21
InChIInChI=1S/C39H37Cl2N11O/c1-50(18-19-52-38-34(36(42)44-24-46-38)35(49-52)26-10-12-28(40)13-11-26)16-17-51(2)22-25-6-8-27(9-7-25)39(53)48-31-14-15-33-32(21-31)37(45-23-43-33)47-30-5-3-4-29(41)20-30/h3-15,20-21,23-24H,16-19,22H2,1-2H3,(H,48,53)(H2,42,44,46)(H,43,45,47)
InChIKeyOEJQOBRQZABLAP-UHFFFAOYSA-N
XLogP7.39
TPSA143.01 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.71
LogP ≤ 57.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 4-[[2-[2-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl-methylamino]ethyl-methylamino]methyl]-N-[4-(3-chloroanilino)quinazolin-6-yl]benzamide with MolForge

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Related Compounds

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CID 25242644
N-[4-(3-chloroanilino)quinazolin-6-yl]-3,4-diethoxybenzamide
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4-N-(2-aminophenyl)-1-N-[4-(3-ethynylanilino)quinazolin-6-yl]benzene-1,4-dicarboxamide
CID 58192003
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CID 121423010
N-(3-chlorophenyl)-6-ethylquinazolin-4-amine
CID 21002612
N-(3-chlorophenyl)-4-(diethylaminomethyl)benzamide
CID 46435319
N-[4-(3-bromoanilino)quinazolin-6-yl]-2-(3-chlorophenyl)acetamide
CID 174705931
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-methoxybenzamide
CID 71761877
N-[2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-[(4-chlorophenyl)methyl]prop-2-enamide
CID 118063361
4-amino-3-(4-chlorophenyl)-N,N-dimethylpyrazolo[3,4-d]pyrimidine-1-carboxamide
CID 70828538
3-chloro-N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]benzamide
CID 162673382
4-amino-3-(4-chlorophenyl)-N-phenylpyrazolo[3,4-d]pyrimidine-1-carboxamide
CID 59633585

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl-methylamino]ethyl-methylamino]methyl]-N-[4-(3-chloroanilino)quinazolin-6-yl]benzamide?
The IUPAC name of 4-[[2-[2-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl-methylamino]ethyl-methylamino]methyl]-N-[4-(3-chloroanilino)quinazolin-6-yl]benzamide (CID 25242643) is 4-[[2-[2-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl-methylamino]ethyl-methylamino]methyl]-N-[4-(3-chloroanilino)quinazolin-6-yl]benzamide.
What is the SMILES notation for 4-[[2-[2-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl-methylamino]ethyl-methylamino]methyl]-N-[4-(3-chloroanilino)quinazolin-6-yl]benzamide?
The canonical SMILES for 4-[[2-[2-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl-methylamino]ethyl-methylamino]methyl]-N-[4-(3-chloroanilino)quinazolin-6-yl]benzamide is CN(CCN(C)Cc1ccc(C(=O)Nc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)cc1)CCn1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21.
What is the InChIKey of 4-[[2-[2-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl-methylamino]ethyl-methylamino]methyl]-N-[4-(3-chloroanilino)quinazolin-6-yl]benzamide?
The InChIKey is OEJQOBRQZABLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37Cl2N11O/c1-50(18-19-52-38-34(36(42)44-24-46-38)35(49-52)26-10-12-28(40)13-11-26)16-17-51(2)22-25-6-8-27(9-7-25)39(53)48-31-14-15-33-32(21-31)37(45-23-43-33)47-30-5-3-4-29(41)20-30/h3-15,20-21,23-24H,16-19,22H2,1-2H3,(H,48,53)(H2,42,44,46)(H,43,45,47).
What are the key properties of 4-[[2-[2-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl-methylamino]ethyl-methylamino]methyl]-N-[4-(3-chloroanilino)quinazolin-6-yl]benzamide?
4-[[2-[2-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl-methylamino]ethyl-methylamino]methyl]-N-[4-(3-chloroanilino)quinazolin-6-yl]benzamide has a molecular weight of 746.71 g/mol, XLogP of 7.39, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl-methylamino]ethyl-methylamino]methyl]-N-[4-(3-chloroanilino)quinazolin-6-yl]benzamide is sourced from PubChem (CID 25242643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).