6-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-2-[3-methyl-5-[2-(methylamino)ethylamino]phenyl]quinazoline-4-carboxamide

C27H32ClN7O — CID 164767331

IUPAC6-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-2-[3-methyl-5-[2-(methylamino)ethylamino]phenyl]quinazoline-4-carboxamide
SMILESCCn1ncc(CN(C)C(=O)c2nc(-c3cc(C)cc(NCCNC)c3)nc3ccc(Cl)cc23)c1C
InChIInChI=1S/C27H32ClN7O/c1-6-35-18(3)20(15-31-35)16-34(5)27(36)25-23-14-21(28)7-8-24(23)32-26(33-25)19-11-17(2)12-22(13-19)30-10-9-29-4/h7-8,11-15,29-30H,6,9-10,16H2,1-5H3
InChIKeyUSKCAQVLSHDPAG-UHFFFAOYSA-N
MW506.05 g/mol
LogP4.69
Rot. Bonds9

About 6-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-2-[3-methyl-5-[2-(methylamino)ethylamino]phenyl]quinazoline-4-carboxamide

6-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-2-[3-methyl-5-[2-(methylamino)ethylamino]phenyl]quinazoline-4-carboxamide (PubChem CID 164767331) has the molecular formula C27H32ClN7O and a molecular weight of 506.05 g/mol. Its IUPAC name is 6-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-2-[3-methyl-5-[2-(methylamino)ethylamino]phenyl]quinazoline-4-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-2-[3-methyl-5-[2-(methylamino)ethylamino]phenyl]quinazoline-4-carboxamide
PubChem CID164767331
Molecular FormulaC27H32ClN7O
Molecular Weight506.05 g/mol
Exact Mass505.24
IUPAC Name6-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-2-[3-methyl-5-[2-(methylamino)ethylamino]phenyl]quinazoline-4-carboxamide
SMILESCCn1ncc(CN(C)C(=O)c2nc(-c3cc(C)cc(NCCNC)c3)nc3ccc(Cl)cc23)c1C
InChIInChI=1S/C27H32ClN7O/c1-6-35-18(3)20(15-31-35)16-34(5)27(36)25-23-14-21(28)7-8-24(23)32-26(33-25)19-11-17(2)12-22(13-19)30-10-9-29-4/h7-8,11-15,29-30H,6,9-10,16H2,1-5H3
InChIKeyUSKCAQVLSHDPAG-UHFFFAOYSA-N
XLogP4.69
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.05
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-2-[3-methyl-5-[2-(methylamino)ethylamino]phenyl]quinazoline-4-carboxamide?
The IUPAC name of 6-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-2-[3-methyl-5-[2-(methylamino)ethylamino]phenyl]quinazoline-4-carboxamide (CID 164767331) is 6-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-2-[3-methyl-5-[2-(methylamino)ethylamino]phenyl]quinazoline-4-carboxamide.
What is the SMILES notation for 6-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-2-[3-methyl-5-[2-(methylamino)ethylamino]phenyl]quinazoline-4-carboxamide?
The canonical SMILES for 6-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-2-[3-methyl-5-[2-(methylamino)ethylamino]phenyl]quinazoline-4-carboxamide is CCn1ncc(CN(C)C(=O)c2nc(-c3cc(C)cc(NCCNC)c3)nc3ccc(Cl)cc23)c1C.
What is the InChIKey of 6-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-2-[3-methyl-5-[2-(methylamino)ethylamino]phenyl]quinazoline-4-carboxamide?
The InChIKey is USKCAQVLSHDPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN7O/c1-6-35-18(3)20(15-31-35)16-34(5)27(36)25-23-14-21(28)7-8-24(23)32-26(33-25)19-11-17(2)12-22(13-19)30-10-9-29-4/h7-8,11-15,29-30H,6,9-10,16H2,1-5H3.
What are the key properties of 6-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-2-[3-methyl-5-[2-(methylamino)ethylamino]phenyl]quinazoline-4-carboxamide?
6-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-2-[3-methyl-5-[2-(methylamino)ethylamino]phenyl]quinazoline-4-carboxamide has a molecular weight of 506.05 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-2-[3-methyl-5-[2-(methylamino)ethylamino]phenyl]quinazoline-4-carboxamide is sourced from PubChem (CID 164767331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).