N-[[2-chloro-5-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]-N-cyclopropyl-2,5-dimethylpyrazole-3-carboxamide

C27H27ClN6O — CID 57434909

IUPACN-[[2-chloro-5-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]-N-cyclopropyl-2,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)N(Cc2cc(-c3ccc4ncnc(NC5CC5)c4c3)ccc2Cl)C2CC2)n(C)n1
InChIInChI=1S/C27H27ClN6O/c1-16-11-25(33(2)32-16)27(35)34(21-7-8-21)14-19-12-17(3-9-23(19)28)18-4-10-24-22(13-18)26(30-15-29-24)31-20-5-6-20/h3-4,9-13,15,20-21H,5-8,14H2,1-2H3,(H,29,30,31)
InChIKeyPDQYRNKGKKMXQZ-UHFFFAOYSA-N
MW487.01 g/mol
LogP5.37
Rot. Bonds7

About N-[[2-chloro-5-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]-N-cyclopropyl-2,5-dimethylpyrazole-3-carboxamide

N-[[2-chloro-5-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]-N-cyclopropyl-2,5-dimethylpyrazole-3-carboxamide (PubChem CID 57434909) has the molecular formula C27H27ClN6O and a molecular weight of 487.01 g/mol. Its IUPAC name is N-[[2-chloro-5-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]-N-cyclopropyl-2,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[2-chloro-5-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]-N-cyclopropyl-2,5-dimethylpyrazole-3-carboxamide
PubChem CID57434909
Molecular FormulaC27H27ClN6O
Molecular Weight487.01 g/mol
Exact Mass486.19
IUPAC NameN-[[2-chloro-5-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]-N-cyclopropyl-2,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)N(Cc2cc(-c3ccc4ncnc(NC5CC5)c4c3)ccc2Cl)C2CC2)n(C)n1
InChIInChI=1S/C27H27ClN6O/c1-16-11-25(33(2)32-16)27(35)34(21-7-8-21)14-19-12-17(3-9-23(19)28)18-4-10-24-22(13-18)26(30-15-29-24)31-20-5-6-20/h3-4,9-13,15,20-21H,5-8,14H2,1-2H3,(H,29,30,31)
InChIKeyPDQYRNKGKKMXQZ-UHFFFAOYSA-N
XLogP5.37
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.01
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]-N-cyclopropyl-2,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-[[2-chloro-5-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]-N-cyclopropyl-2,5-dimethylpyrazole-3-carboxamide (CID 57434909) is N-[[2-chloro-5-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]-N-cyclopropyl-2,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[[2-chloro-5-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]-N-cyclopropyl-2,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-[[2-chloro-5-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]-N-cyclopropyl-2,5-dimethylpyrazole-3-carboxamide is Cc1cc(C(=O)N(Cc2cc(-c3ccc4ncnc(NC5CC5)c4c3)ccc2Cl)C2CC2)n(C)n1.
What is the InChIKey of N-[[2-chloro-5-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]-N-cyclopropyl-2,5-dimethylpyrazole-3-carboxamide?
The InChIKey is PDQYRNKGKKMXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O/c1-16-11-25(33(2)32-16)27(35)34(21-7-8-21)14-19-12-17(3-9-23(19)28)18-4-10-24-22(13-18)26(30-15-29-24)31-20-5-6-20/h3-4,9-13,15,20-21H,5-8,14H2,1-2H3,(H,29,30,31).
What are the key properties of N-[[2-chloro-5-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]-N-cyclopropyl-2,5-dimethylpyrazole-3-carboxamide?
N-[[2-chloro-5-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]-N-cyclopropyl-2,5-dimethylpyrazole-3-carboxamide has a molecular weight of 487.01 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-[4-(cyclopropylamino)quinazolin-6-yl]phenyl]methyl]-N-cyclopropyl-2,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 57434909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).