N-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-[[[6-methyl-2-(propylamino)quinazolin-4-yl]amino]methyl]benzamide

C32H35FN6O2 — CID 56954021

IUPACN-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-[[[6-methyl-2-(propylamino)quinazolin-4-yl]amino]methyl]benzamide
SMILESCCCNc1nc(NCc2ccc(C(=O)NC3CCN(C(=O)c4ccc(F)cc4)CC3)cc2)c2cc(C)ccc2n1
InChIInChI=1S/C32H35FN6O2/c1-3-16-34-32-37-28-13-4-21(2)19-27(28)29(38-32)35-20-22-5-7-23(8-6-22)30(40)36-26-14-17-39(18-15-26)31(41)24-9-11-25(33)12-10-24/h4-13,19,26H,3,14-18,20H2,1-2H3,(H,36,40)(H2,34,35,37,38)
InChIKeyVSYXMRHUJIGSKS-UHFFFAOYSA-N
MW554.67 g/mol
LogP5.55
Rot. Bonds9

About N-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-[[[6-methyl-2-(propylamino)quinazolin-4-yl]amino]methyl]benzamide

N-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-[[[6-methyl-2-(propylamino)quinazolin-4-yl]amino]methyl]benzamide (PubChem CID 56954021) has the molecular formula C32H35FN6O2 and a molecular weight of 554.67 g/mol. Its IUPAC name is N-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-[[[6-methyl-2-(propylamino)quinazolin-4-yl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-[[[6-methyl-2-(propylamino)quinazolin-4-yl]amino]methyl]benzamide
PubChem CID56954021
Molecular FormulaC32H35FN6O2
Molecular Weight554.67 g/mol
Exact Mass554.28
IUPAC NameN-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-[[[6-methyl-2-(propylamino)quinazolin-4-yl]amino]methyl]benzamide
SMILESCCCNc1nc(NCc2ccc(C(=O)NC3CCN(C(=O)c4ccc(F)cc4)CC3)cc2)c2cc(C)ccc2n1
InChIInChI=1S/C32H35FN6O2/c1-3-16-34-32-37-28-13-4-21(2)19-27(28)29(38-32)35-20-22-5-7-23(8-6-22)30(40)36-26-14-17-39(18-15-26)31(41)24-9-11-25(33)12-10-24/h4-13,19,26H,3,14-18,20H2,1-2H3,(H,36,40)(H2,34,35,37,38)
InChIKeyVSYXMRHUJIGSKS-UHFFFAOYSA-N
XLogP5.55
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.67
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-[[[6-methyl-2-(propylamino)quinazolin-4-yl]amino]methyl]benzamide?
The IUPAC name of N-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-[[[6-methyl-2-(propylamino)quinazolin-4-yl]amino]methyl]benzamide (CID 56954021) is N-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-[[[6-methyl-2-(propylamino)quinazolin-4-yl]amino]methyl]benzamide.
What is the SMILES notation for N-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-[[[6-methyl-2-(propylamino)quinazolin-4-yl]amino]methyl]benzamide?
The canonical SMILES for N-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-[[[6-methyl-2-(propylamino)quinazolin-4-yl]amino]methyl]benzamide is CCCNc1nc(NCc2ccc(C(=O)NC3CCN(C(=O)c4ccc(F)cc4)CC3)cc2)c2cc(C)ccc2n1.
What is the InChIKey of N-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-[[[6-methyl-2-(propylamino)quinazolin-4-yl]amino]methyl]benzamide?
The InChIKey is VSYXMRHUJIGSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN6O2/c1-3-16-34-32-37-28-13-4-21(2)19-27(28)29(38-32)35-20-22-5-7-23(8-6-22)30(40)36-26-14-17-39(18-15-26)31(41)24-9-11-25(33)12-10-24/h4-13,19,26H,3,14-18,20H2,1-2H3,(H,36,40)(H2,34,35,37,38).
What are the key properties of N-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-[[[6-methyl-2-(propylamino)quinazolin-4-yl]amino]methyl]benzamide?
N-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-[[[6-methyl-2-(propylamino)quinazolin-4-yl]amino]methyl]benzamide has a molecular weight of 554.67 g/mol, XLogP of 5.55, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-[[[6-methyl-2-(propylamino)quinazolin-4-yl]amino]methyl]benzamide is sourced from PubChem (CID 56954021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).