N-[(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide

C25H24ClFN6O2 — CID 71529471

IUPACN-[(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
SMILESCn1cc(C(NC(=O)c2ccc3cnc(NC4CCOCC4)nc3c2)c2ccc(Cl)c(F)c2)cn1
InChIInChI=1S/C25H24ClFN6O2/c1-33-14-18(13-29-33)23(15-4-5-20(26)21(27)10-15)32-24(34)16-2-3-17-12-28-25(31-22(17)11-16)30-19-6-8-35-9-7-19/h2-5,10-14,19,23H,6-9H2,1H3,(H,32,34)(H,28,30,31)
InChIKeyOZPDXPIOCLPNAM-UHFFFAOYSA-N
MW494.96 g/mol
LogP4.27
Rot. Bonds6

About N-[(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide

N-[(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide (PubChem CID 71529471) has the molecular formula C25H24ClFN6O2 and a molecular weight of 494.96 g/mol. Its IUPAC name is N-[(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
PubChem CID71529471
Molecular FormulaC25H24ClFN6O2
Molecular Weight494.96 g/mol
Exact Mass494.16
IUPAC NameN-[(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
SMILESCn1cc(C(NC(=O)c2ccc3cnc(NC4CCOCC4)nc3c2)c2ccc(Cl)c(F)c2)cn1
InChIInChI=1S/C25H24ClFN6O2/c1-33-14-18(13-29-33)23(15-4-5-20(26)21(27)10-15)32-24(34)16-2-3-17-12-28-25(31-22(17)11-16)30-19-6-8-35-9-7-19/h2-5,10-14,19,23H,6-9H2,1H3,(H,32,34)(H,28,30,31)
InChIKeyOZPDXPIOCLPNAM-UHFFFAOYSA-N
XLogP4.27
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.96
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The IUPAC name of N-[(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide (CID 71529471) is N-[(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide.
What is the SMILES notation for N-[(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The canonical SMILES for N-[(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide is Cn1cc(C(NC(=O)c2ccc3cnc(NC4CCOCC4)nc3c2)c2ccc(Cl)c(F)c2)cn1.
What is the InChIKey of N-[(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The InChIKey is OZPDXPIOCLPNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN6O2/c1-33-14-18(13-29-33)23(15-4-5-20(26)21(27)10-15)32-24(34)16-2-3-17-12-28-25(31-22(17)11-16)30-19-6-8-35-9-7-19/h2-5,10-14,19,23H,6-9H2,1H3,(H,32,34)(H,28,30,31).
What are the key properties of N-[(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
N-[(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide has a molecular weight of 494.96 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide is sourced from PubChem (CID 71529471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).