2-[6-(5-amino-6-chloro-3-pyridinyl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide

C24H21ClN6O — CID 144727770

IUPAC2-[6-(5-amino-6-chloro-3-pyridinyl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCc1cc(-c2cnc(Cl)c(N)c2)cc2c(N3CCc4ccc(C(N)=O)cc4C3)ncnc12
InChIInChI=1S/C24H21ClN6O/c1-13-6-16(17-9-20(26)22(25)28-10-17)8-19-21(13)29-12-30-24(19)31-5-4-14-2-3-15(23(27)32)7-18(14)11-31/h2-3,6-10,12H,4-5,11,26H2,1H3,(H2,27,32)
InChIKeyRRDLLSBKVCIXBE-UHFFFAOYSA-N
MW444.93 g/mol
LogP3.90
Rot. Bonds3

About 2-[6-(5-amino-6-chloro-3-pyridinyl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide

2-[6-(5-amino-6-chloro-3-pyridinyl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 144727770) has the molecular formula C24H21ClN6O and a molecular weight of 444.93 g/mol. Its IUPAC name is 2-[6-(5-amino-6-chloro-3-pyridinyl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound Name2-[6-(5-amino-6-chloro-3-pyridinyl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID144727770
Molecular FormulaC24H21ClN6O
Molecular Weight444.93 g/mol
Exact Mass444.15
IUPAC Name2-[6-(5-amino-6-chloro-3-pyridinyl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCc1cc(-c2cnc(Cl)c(N)c2)cc2c(N3CCc4ccc(C(N)=O)cc4C3)ncnc12
InChIInChI=1S/C24H21ClN6O/c1-13-6-16(17-9-20(26)22(25)28-10-17)8-19-21(13)29-12-30-24(19)31-5-4-14-2-3-15(23(27)32)7-18(14)11-31/h2-3,6-10,12H,4-5,11,26H2,1H3,(H2,27,32)
InChIKeyRRDLLSBKVCIXBE-UHFFFAOYSA-N
XLogP3.90
TPSA111.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.93
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(5-amino-6-chloro-3-pyridinyl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of 2-[6-(5-amino-6-chloro-3-pyridinyl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 144727770) is 2-[6-(5-amino-6-chloro-3-pyridinyl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for 2-[6-(5-amino-6-chloro-3-pyridinyl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for 2-[6-(5-amino-6-chloro-3-pyridinyl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is Cc1cc(-c2cnc(Cl)c(N)c2)cc2c(N3CCc4ccc(C(N)=O)cc4C3)ncnc12.
What is the InChIKey of 2-[6-(5-amino-6-chloro-3-pyridinyl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is RRDLLSBKVCIXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN6O/c1-13-6-16(17-9-20(26)22(25)28-10-17)8-19-21(13)29-12-30-24(19)31-5-4-14-2-3-15(23(27)32)7-18(14)11-31/h2-3,6-10,12H,4-5,11,26H2,1H3,(H2,27,32).
What are the key properties of 2-[6-(5-amino-6-chloro-3-pyridinyl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
2-[6-(5-amino-6-chloro-3-pyridinyl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 444.93 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(5-amino-6-chloro-3-pyridinyl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 144727770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).