N-[(2-chloro-4-pyridinyl)methyl]-4-[(5-chloro-3-pyridinyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazoline-2-carboxamide

C26H21Cl2N7O2 — CID 129166069

IUPACN-[(2-chloro-4-pyridinyl)methyl]-4-[(5-chloro-3-pyridinyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazoline-2-carboxamide
SMILESCc1noc(C)c1-c1ccc2nc(C(=O)NCc3ccnc(Cl)c3)nc(NCc3cncc(Cl)c3)c2c1
InChIInChI=1S/C26H21Cl2N7O2/c1-14-23(15(2)37-35-14)18-3-4-21-20(9-18)24(31-12-17-7-19(27)13-29-10-17)34-25(33-21)26(36)32-11-16-5-6-30-22(28)8-16/h3-10,13H,11-12H2,1-2H3,(H,32,36)(H,31,33,34)
InChIKeyOZFDCXBVGFQONO-UHFFFAOYSA-N
MW534.41 g/mol
LogP5.54
Rot. Bonds7

About N-[(2-chloro-4-pyridinyl)methyl]-4-[(5-chloro-3-pyridinyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazoline-2-carboxamide

N-[(2-chloro-4-pyridinyl)methyl]-4-[(5-chloro-3-pyridinyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazoline-2-carboxamide (PubChem CID 129166069) has the molecular formula C26H21Cl2N7O2 and a molecular weight of 534.41 g/mol. Its IUPAC name is N-[(2-chloro-4-pyridinyl)methyl]-4-[(5-chloro-3-pyridinyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazoline-2-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-4-pyridinyl)methyl]-4-[(5-chloro-3-pyridinyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazoline-2-carboxamide
PubChem CID129166069
Molecular FormulaC26H21Cl2N7O2
Molecular Weight534.41 g/mol
Exact Mass533.11
IUPAC NameN-[(2-chloro-4-pyridinyl)methyl]-4-[(5-chloro-3-pyridinyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazoline-2-carboxamide
SMILESCc1noc(C)c1-c1ccc2nc(C(=O)NCc3ccnc(Cl)c3)nc(NCc3cncc(Cl)c3)c2c1
InChIInChI=1S/C26H21Cl2N7O2/c1-14-23(15(2)37-35-14)18-3-4-21-20(9-18)24(31-12-17-7-19(27)13-29-10-17)34-25(33-21)26(36)32-11-16-5-6-30-22(28)8-16/h3-10,13H,11-12H2,1-2H3,(H,32,36)(H,31,33,34)
InChIKeyOZFDCXBVGFQONO-UHFFFAOYSA-N
XLogP5.54
TPSA118.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.41
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 N-[(2-chloro-4-pyridinyl)methyl]-4-[(5-chloro-3-pyridinyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazoline-2-carboxamide?
The IUPAC name of N-[(2-chloro-4-pyridinyl)methyl]-4-[(5-chloro-3-pyridinyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazoline-2-carboxamide (CID 129166069) is N-[(2-chloro-4-pyridinyl)methyl]-4-[(5-chloro-3-pyridinyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazoline-2-carboxamide.
What is the SMILES notation for N-[(2-chloro-4-pyridinyl)methyl]-4-[(5-chloro-3-pyridinyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazoline-2-carboxamide?
The canonical SMILES for N-[(2-chloro-4-pyridinyl)methyl]-4-[(5-chloro-3-pyridinyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazoline-2-carboxamide is Cc1noc(C)c1-c1ccc2nc(C(=O)NCc3ccnc(Cl)c3)nc(NCc3cncc(Cl)c3)c2c1.
What is the InChIKey of N-[(2-chloro-4-pyridinyl)methyl]-4-[(5-chloro-3-pyridinyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazoline-2-carboxamide?
The InChIKey is OZFDCXBVGFQONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2N7O2/c1-14-23(15(2)37-35-14)18-3-4-21-20(9-18)24(31-12-17-7-19(27)13-29-10-17)34-25(33-21)26(36)32-11-16-5-6-30-22(28)8-16/h3-10,13H,11-12H2,1-2H3,(H,32,36)(H,31,33,34).
What are the key properties of N-[(2-chloro-4-pyridinyl)methyl]-4-[(5-chloro-3-pyridinyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazoline-2-carboxamide?
N-[(2-chloro-4-pyridinyl)methyl]-4-[(5-chloro-3-pyridinyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazoline-2-carboxamide has a molecular weight of 534.41 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-pyridinyl)methyl]-4-[(5-chloro-3-pyridinyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazoline-2-carboxamide is sourced from PubChem (CID 129166069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).