(3S)-N-[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]piperidine-3-carboxamide;hydrochloride

C27H29ClN6O — CID 71583268

IUPAC(3S)-N-[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]piperidine-3-carboxamide;hydrochloride
SMILESC[C@@H](NC(=O)[C@H]1CCCNC1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1.Cl
InChIInChI=1S/C27H28N6O.ClH/c1-18(31-26(34)22-3-2-12-29-16-22)19-4-7-24(8-5-19)32-27-30-17-23-15-21(6-9-25(23)33-27)20-10-13-28-14-11-20;/h4-11,13-15,17-18,22,29H,2-3,12,16H2,1H3,(H,31,34)(H,30,32,33);1H/t18-,22+;/m1./s1
InChIKeyWSMGZNVVKMKZCD-MYXGOWFTSA-N
MW489.02 g/mol
LogP5.03
Rot. Bonds6

About (3S)-N-[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]piperidine-3-carboxamide;hydrochloride

(3S)-N-[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]piperidine-3-carboxamide;hydrochloride (PubChem CID 71583268) has the molecular formula C27H29ClN6O and a molecular weight of 489.02 g/mol. Its IUPAC name is (3S)-N-[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]piperidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3S)-N-[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]piperidine-3-carboxamide;hydrochloride
PubChem CID71583268
Molecular FormulaC27H29ClN6O
Molecular Weight489.02 g/mol
Exact Mass488.21
IUPAC Name(3S)-N-[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]piperidine-3-carboxamide;hydrochloride
SMILESC[C@@H](NC(=O)[C@H]1CCCNC1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1.Cl
InChIInChI=1S/C27H28N6O.ClH/c1-18(31-26(34)22-3-2-12-29-16-22)19-4-7-24(8-5-19)32-27-30-17-23-15-21(6-9-25(23)33-27)20-10-13-28-14-11-20;/h4-11,13-15,17-18,22,29H,2-3,12,16H2,1H3,(H,31,34)(H,30,32,33);1H/t18-,22+;/m1./s1
InChIKeyWSMGZNVVKMKZCD-MYXGOWFTSA-N
XLogP5.03
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.02
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-N-[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]piperidine-3-carboxamide;hydrochloride with MolForge

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Related Compounds

N-[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]piperidine-4-carboxamide
CID 71583271
tert-butyl N-[1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]carbamate
CID 78121467
(3R)-N-[(1S)-1-(4-methylphenyl)ethyl]piperidine-3-carboxamide
CID 81355974
(3R)-N-[(1R)-1-pyridin-3-ylethyl]piperidine-3-carboxamide
CID 81404831
N-[1-(4-propan-2-ylphenyl)ethyl]piperidine-3-carboxamide;hydrochloride
CID 119269407
(3R)-N-[1-(4-fluorophenyl)ethyl]piperidine-3-carboxamide
CID 81139962
(3S)-N-[1-[4-(carbamoylamino)phenyl]ethyl]piperidine-3-carboxamide
CID 81118919
(3S)-N-[1-(4-chlorophenyl)ethyl]piperidine-3-carboxamide
CID 81139439
(3R)-N-[1-(4-chlorophenyl)ethyl]piperidine-3-carboxamide
CID 81139607
N-[1-(4-phenylphenyl)ethyl]pyrrolidine-3-carboxamide
CID 119685570
N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]piperidine-3-carboxamide;hydrochloride
CID 119288571
N-(1-phenylethyl)piperidine-3-carboxamide
CID 18071982

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]piperidine-3-carboxamide;hydrochloride?
The IUPAC name of (3S)-N-[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]piperidine-3-carboxamide;hydrochloride (CID 71583268) is (3S)-N-[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]piperidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3S)-N-[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]piperidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3S)-N-[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]piperidine-3-carboxamide;hydrochloride is C[C@@H](NC(=O)[C@H]1CCCNC1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1.Cl.
What is the InChIKey of (3S)-N-[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]piperidine-3-carboxamide;hydrochloride?
The InChIKey is WSMGZNVVKMKZCD-MYXGOWFTSA-N. The full InChI is InChI=1S/C27H28N6O.ClH/c1-18(31-26(34)22-3-2-12-29-16-22)19-4-7-24(8-5-19)32-27-30-17-23-15-21(6-9-25(23)33-27)20-10-13-28-14-11-20;/h4-11,13-15,17-18,22,29H,2-3,12,16H2,1H3,(H,31,34)(H,30,32,33);1H/t18-,22+;/m1./s1.
What are the key properties of (3S)-N-[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]piperidine-3-carboxamide;hydrochloride?
(3S)-N-[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]piperidine-3-carboxamide;hydrochloride has a molecular weight of 489.02 g/mol, XLogP of 5.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]piperidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 71583268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).