N-[[4-(difluoromethoxy)phenyl]-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide

C26H26F2N6O3 — CID 71250306

IUPACN-[[4-(difluoromethoxy)phenyl]-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
SMILESCn1cc(C(NC(=O)c2ccc3cnc(NC4CCOCC4)nc3c2)c2ccc(OC(F)F)cc2)cn1
InChIInChI=1S/C26H26F2N6O3/c1-34-15-19(14-30-34)23(16-4-6-21(7-5-16)37-25(27)28)33-24(35)17-2-3-18-13-29-26(32-22(18)12-17)31-20-8-10-36-11-9-20/h2-7,12-15,20,23,25H,8-11H2,1H3,(H,33,35)(H,29,31,32)
InChIKeyWNSYKSQGFKHXNC-UHFFFAOYSA-N
MW508.53 g/mol
LogP4.07
Rot. Bonds8

About N-[[4-(difluoromethoxy)phenyl]-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide

N-[[4-(difluoromethoxy)phenyl]-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide (PubChem CID 71250306) has the molecular formula C26H26F2N6O3 and a molecular weight of 508.53 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)phenyl]-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[[4-(difluoromethoxy)phenyl]-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
PubChem CID71250306
Molecular FormulaC26H26F2N6O3
Molecular Weight508.53 g/mol
Exact Mass508.20
IUPAC NameN-[[4-(difluoromethoxy)phenyl]-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
SMILESCn1cc(C(NC(=O)c2ccc3cnc(NC4CCOCC4)nc3c2)c2ccc(OC(F)F)cc2)cn1
InChIInChI=1S/C26H26F2N6O3/c1-34-15-19(14-30-34)23(16-4-6-21(7-5-16)37-25(27)28)33-24(35)17-2-3-18-13-29-26(32-22(18)12-17)31-20-8-10-36-11-9-20/h2-7,12-15,20,23,25H,8-11H2,1H3,(H,33,35)(H,29,31,32)
InChIKeyWNSYKSQGFKHXNC-UHFFFAOYSA-N
XLogP4.07
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.53
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethoxy)phenyl]-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The IUPAC name of N-[[4-(difluoromethoxy)phenyl]-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide (CID 71250306) is N-[[4-(difluoromethoxy)phenyl]-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide.
What is the SMILES notation for N-[[4-(difluoromethoxy)phenyl]-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The canonical SMILES for N-[[4-(difluoromethoxy)phenyl]-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide is Cn1cc(C(NC(=O)c2ccc3cnc(NC4CCOCC4)nc3c2)c2ccc(OC(F)F)cc2)cn1.
What is the InChIKey of N-[[4-(difluoromethoxy)phenyl]-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The InChIKey is WNSYKSQGFKHXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N6O3/c1-34-15-19(14-30-34)23(16-4-6-21(7-5-16)37-25(27)28)33-24(35)17-2-3-18-13-29-26(32-22(18)12-17)31-20-8-10-36-11-9-20/h2-7,12-15,20,23,25H,8-11H2,1H3,(H,33,35)(H,29,31,32).
What are the key properties of N-[[4-(difluoromethoxy)phenyl]-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
N-[[4-(difluoromethoxy)phenyl]-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide has a molecular weight of 508.53 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethoxy)phenyl]-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide is sourced from PubChem (CID 71250306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).