2-[[4-[[4-(3-chloroanilino)quinazolin-6-yl]carbamoyl]phenyl]methyl-methylamino]ethyl 6-[[1-tert-butyl-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamoyl]pyridine-3-carboxylate

C47H41Cl2N11O4 — CID 71475069

IUPAC2-[[4-[[4-(3-chloroanilino)quinazolin-6-yl]carbamoyl]phenyl]methyl-methylamino]ethyl 6-[[1-tert-butyl-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamoyl]pyridine-3-carboxylate
SMILESCN(CCOC(=O)c1ccc(C(=O)Nc2ncnc3c2c(-c2ccc(Cl)cc2)nn3C(C)(C)C)nc1)Cc1ccc(C(=O)Nc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)cc1
InChIInChI=1S/C47H41Cl2N11O4/c1-47(2,3)60-43-39(40(58-60)29-12-15-32(48)16-13-29)42(53-27-54-43)57-45(62)38-18-14-31(24-50-38)46(63)64-21-20-59(4)25-28-8-10-30(11-9-28)44(61)56-35-17-19-37-36(23-35)41(52-26-51-37)55-34-7-5-6-33(49)22-34/h5-19,22-24,26-27H,20-21,25H2,1-4H3,(H,56,61)(H,51,52,55)(H,53,54,57,62)
InChIKeyYGWICYDRLXJFOI-UHFFFAOYSA-N
MW894.82 g/mol
LogP9.43
Rot. Bonds13

About 2-[[4-[[4-(3-chloroanilino)quinazolin-6-yl]carbamoyl]phenyl]methyl-methylamino]ethyl 6-[[1-tert-butyl-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamoyl]pyridine-3-carboxylate

2-[[4-[[4-(3-chloroanilino)quinazolin-6-yl]carbamoyl]phenyl]methyl-methylamino]ethyl 6-[[1-tert-butyl-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamoyl]pyridine-3-carboxylate (PubChem CID 71475069) has the molecular formula C47H41Cl2N11O4 and a molecular weight of 894.82 g/mol. Its IUPAC name is 2-[[4-[[4-(3-chloroanilino)quinazolin-6-yl]carbamoyl]phenyl]methyl-methylamino]ethyl 6-[[1-tert-butyl-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamoyl]pyridine-3-carboxylate.

Molecular Properties

Compound Name2-[[4-[[4-(3-chloroanilino)quinazolin-6-yl]carbamoyl]phenyl]methyl-methylamino]ethyl 6-[[1-tert-butyl-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamoyl]pyridine-3-carboxylate
PubChem CID71475069
Molecular FormulaC47H41Cl2N11O4
Molecular Weight894.82 g/mol
Exact Mass893.27
IUPAC Name2-[[4-[[4-(3-chloroanilino)quinazolin-6-yl]carbamoyl]phenyl]methyl-methylamino]ethyl 6-[[1-tert-butyl-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamoyl]pyridine-3-carboxylate
SMILESCN(CCOC(=O)c1ccc(C(=O)Nc2ncnc3c2c(-c2ccc(Cl)cc2)nn3C(C)(C)C)nc1)Cc1ccc(C(=O)Nc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)cc1
InChIInChI=1S/C47H41Cl2N11O4/c1-47(2,3)60-43-39(40(58-60)29-12-15-32(48)16-13-29)42(53-27-54-43)57-45(62)38-18-14-31(24-50-38)46(63)64-21-20-59(4)25-28-8-10-30(11-9-28)44(61)56-35-17-19-37-36(23-35)41(52-26-51-37)55-34-7-5-6-33(49)22-34/h5-19,22-24,26-27H,20-21,25H2,1-4H3,(H,56,61)(H,51,52,55)(H,53,54,57,62)
InChIKeyYGWICYDRLXJFOI-UHFFFAOYSA-N
XLogP9.43
TPSA182.04 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500894.82
LogP ≤ 59.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 2-[[4-[[4-(3-chloroanilino)quinazolin-6-yl]carbamoyl]phenyl]methyl-methylamino]ethyl 6-[[1-tert-butyl-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamoyl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-(3-chloroanilino)quinazolin-6-yl]carbamoyl]phenyl]methyl-methylamino]ethyl 6-[[1-tert-butyl-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamoyl]pyridine-3-carboxylate?
The IUPAC name of 2-[[4-[[4-(3-chloroanilino)quinazolin-6-yl]carbamoyl]phenyl]methyl-methylamino]ethyl 6-[[1-tert-butyl-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamoyl]pyridine-3-carboxylate (CID 71475069) is 2-[[4-[[4-(3-chloroanilino)quinazolin-6-yl]carbamoyl]phenyl]methyl-methylamino]ethyl 6-[[1-tert-butyl-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamoyl]pyridine-3-carboxylate.
What is the SMILES notation for 2-[[4-[[4-(3-chloroanilino)quinazolin-6-yl]carbamoyl]phenyl]methyl-methylamino]ethyl 6-[[1-tert-butyl-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamoyl]pyridine-3-carboxylate?
The canonical SMILES for 2-[[4-[[4-(3-chloroanilino)quinazolin-6-yl]carbamoyl]phenyl]methyl-methylamino]ethyl 6-[[1-tert-butyl-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamoyl]pyridine-3-carboxylate is CN(CCOC(=O)c1ccc(C(=O)Nc2ncnc3c2c(-c2ccc(Cl)cc2)nn3C(C)(C)C)nc1)Cc1ccc(C(=O)Nc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)cc1.
What is the InChIKey of 2-[[4-[[4-(3-chloroanilino)quinazolin-6-yl]carbamoyl]phenyl]methyl-methylamino]ethyl 6-[[1-tert-butyl-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamoyl]pyridine-3-carboxylate?
The InChIKey is YGWICYDRLXJFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H41Cl2N11O4/c1-47(2,3)60-43-39(40(58-60)29-12-15-32(48)16-13-29)42(53-27-54-43)57-45(62)38-18-14-31(24-50-38)46(63)64-21-20-59(4)25-28-8-10-30(11-9-28)44(61)56-35-17-19-37-36(23-35)41(52-26-51-37)55-34-7-5-6-33(49)22-34/h5-19,22-24,26-27H,20-21,25H2,1-4H3,(H,56,61)(H,51,52,55)(H,53,54,57,62).
What are the key properties of 2-[[4-[[4-(3-chloroanilino)quinazolin-6-yl]carbamoyl]phenyl]methyl-methylamino]ethyl 6-[[1-tert-butyl-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamoyl]pyridine-3-carboxylate?
2-[[4-[[4-(3-chloroanilino)quinazolin-6-yl]carbamoyl]phenyl]methyl-methylamino]ethyl 6-[[1-tert-butyl-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamoyl]pyridine-3-carboxylate has a molecular weight of 894.82 g/mol, XLogP of 9.43, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-(3-chloroanilino)quinazolin-6-yl]carbamoyl]phenyl]methyl-methylamino]ethyl 6-[[1-tert-butyl-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamoyl]pyridine-3-carboxylate is sourced from PubChem (CID 71475069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).