2,6-difluoro-N-[3-[3-piperidin-1-yl-1-(quinazolin-4-ylamino)propyl]phenyl]benzamide

C29H29F2N5O — CID 141272084

IUPAC2,6-difluoro-N-[3-[3-piperidin-1-yl-1-(quinazolin-4-ylamino)propyl]phenyl]benzamide
SMILESO=C(Nc1cccc(C(CCN2CCCCC2)Nc2ncnc3ccccc23)c1)c1c(F)cccc1F
InChIInChI=1S/C29H29F2N5O/c30-23-11-7-12-24(31)27(23)29(37)34-21-9-6-8-20(18-21)25(14-17-36-15-4-1-5-16-36)35-28-22-10-2-3-13-26(22)32-19-33-28/h2-3,6-13,18-19,25H,1,4-5,14-17H2,(H,34,37)(H,32,33,35)
InChIKeyMPJGLVFULHPZRQ-UHFFFAOYSA-N
MW501.58 g/mol
LogP6.19
Rot. Bonds8

About 2,6-difluoro-N-[3-[3-piperidin-1-yl-1-(quinazolin-4-ylamino)propyl]phenyl]benzamide

2,6-difluoro-N-[3-[3-piperidin-1-yl-1-(quinazolin-4-ylamino)propyl]phenyl]benzamide (PubChem CID 141272084) has the molecular formula C29H29F2N5O and a molecular weight of 501.58 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[3-piperidin-1-yl-1-(quinazolin-4-ylamino)propyl]phenyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[3-[3-piperidin-1-yl-1-(quinazolin-4-ylamino)propyl]phenyl]benzamide
PubChem CID141272084
Molecular FormulaC29H29F2N5O
Molecular Weight501.58 g/mol
Exact Mass501.23
IUPAC Name2,6-difluoro-N-[3-[3-piperidin-1-yl-1-(quinazolin-4-ylamino)propyl]phenyl]benzamide
SMILESO=C(Nc1cccc(C(CCN2CCCCC2)Nc2ncnc3ccccc23)c1)c1c(F)cccc1F
InChIInChI=1S/C29H29F2N5O/c30-23-11-7-12-24(31)27(23)29(37)34-21-9-6-8-20(18-21)25(14-17-36-15-4-1-5-16-36)35-28-22-10-2-3-13-26(22)32-19-33-28/h2-3,6-13,18-19,25H,1,4-5,14-17H2,(H,34,37)(H,32,33,35)
InChIKeyMPJGLVFULHPZRQ-UHFFFAOYSA-N
XLogP6.19
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[3-(azetidin-1-yl)-1-[3-[(4-bromobenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxylic acid
CID 123842402
3-fluoro-4-methoxy-N-[3-[(1R)-1-(quinazolin-4-ylamino)ethyl]phenyl]benzamide
CID 141272066
2-fluoro-4-methoxy-N-[3-[(1R)-1-(quinazolin-4-ylamino)ethyl]phenyl]benzamide
CID 174641925
4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-(4-methylpiperazin-1-yl)propyl]amino]quinazoline-8-carboxamide
CID 66762557
4-[[1-[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-3-morpholin-4-ylpropyl]amino]quinazoline-8-carboxylic acid
CID 66763469
2,6-difluoro-N-[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]benzamide
CID 17374527
4-(2-hydroxyethyl)-1-[4-(1-phenylethylamino)quinazolin-6-yl]-N-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide
CID 25177898
1-piperidin-1-yl-2-(quinazolin-4-ylamino)propan-1-one
CID 110436995
4-[[1-[3-[(2,4-difluorobenzoyl)amino]phenyl]-3-methoxypropyl]amino]quinazoline-8-carboxamide
CID 46868957
2-(2-fluorophenyl)-N-(2-piperidin-1-ylethyl)quinoline-4-carboxamide
CID 42749525
4-[[2-(azetidin-1-yl)-1-(3-fluorophenyl)ethyl]amino]quinazoline-8-carboxamide
CID 67632841
4-[[3-(dimethylamino)-1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide
CID 66764028

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-[3-piperidin-1-yl-1-(quinazolin-4-ylamino)propyl]phenyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[3-[3-piperidin-1-yl-1-(quinazolin-4-ylamino)propyl]phenyl]benzamide (CID 141272084) is 2,6-difluoro-N-[3-[3-piperidin-1-yl-1-(quinazolin-4-ylamino)propyl]phenyl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[3-[3-piperidin-1-yl-1-(quinazolin-4-ylamino)propyl]phenyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[3-[3-piperidin-1-yl-1-(quinazolin-4-ylamino)propyl]phenyl]benzamide is O=C(Nc1cccc(C(CCN2CCCCC2)Nc2ncnc3ccccc23)c1)c1c(F)cccc1F.
What is the InChIKey of 2,6-difluoro-N-[3-[3-piperidin-1-yl-1-(quinazolin-4-ylamino)propyl]phenyl]benzamide?
The InChIKey is MPJGLVFULHPZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N5O/c30-23-11-7-12-24(31)27(23)29(37)34-21-9-6-8-20(18-21)25(14-17-36-15-4-1-5-16-36)35-28-22-10-2-3-13-26(22)32-19-33-28/h2-3,6-13,18-19,25H,1,4-5,14-17H2,(H,34,37)(H,32,33,35).
What are the key properties of 2,6-difluoro-N-[3-[3-piperidin-1-yl-1-(quinazolin-4-ylamino)propyl]phenyl]benzamide?
2,6-difluoro-N-[3-[3-piperidin-1-yl-1-(quinazolin-4-ylamino)propyl]phenyl]benzamide has a molecular weight of 501.58 g/mol, XLogP of 6.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[3-[3-piperidin-1-yl-1-(quinazolin-4-ylamino)propyl]phenyl]benzamide is sourced from PubChem (CID 141272084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).