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

C27H28N6O — CID 71583271

IUPACN-[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]piperidine-4-carboxamide
SMILESC[C@@H](NC(=O)C1CCNCC1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIInChI=1S/C27H28N6O/c1-18(31-26(34)21-10-14-29-15-11-21)19-2-5-24(6-3-19)32-27-30-17-23-16-22(4-7-25(23)33-27)20-8-12-28-13-9-20/h2-9,12-13,16-18,21,29H,10-11,14-15H2,1H3,(H,31,34)(H,30,32,33)/t18-/m1/s1
InChIKeyAFEZLCYYYAHZRZ-GOSISDBHSA-N
MW452.56 g/mol
LogP4.61
Rot. Bonds6

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

N-[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]piperidine-4-carboxamide (PubChem CID 71583271) has the molecular formula C27H28N6O and a molecular weight of 452.56 g/mol. Its IUPAC name is N-[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]piperidine-4-carboxamide
PubChem CID71583271
Molecular FormulaC27H28N6O
Molecular Weight452.56 g/mol
Exact Mass452.23
IUPAC NameN-[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]piperidine-4-carboxamide
SMILESC[C@@H](NC(=O)C1CCNCC1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIInChI=1S/C27H28N6O/c1-18(31-26(34)21-10-14-29-15-11-21)19-2-5-24(6-3-19)32-27-30-17-23-16-22(4-7-25(23)33-27)20-8-12-28-13-9-20/h2-9,12-13,16-18,21,29H,10-11,14-15H2,1H3,(H,31,34)(H,30,32,33)/t18-/m1/s1
InChIKeyAFEZLCYYYAHZRZ-GOSISDBHSA-N
XLogP4.61
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]piperidine-4-carboxamide?
The IUPAC name of N-[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]piperidine-4-carboxamide (CID 71583271) is N-[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]piperidine-4-carboxamide?
The canonical SMILES for N-[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]piperidine-4-carboxamide is C[C@@H](NC(=O)C1CCNCC1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1.
What is the InChIKey of N-[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]piperidine-4-carboxamide?
The InChIKey is AFEZLCYYYAHZRZ-GOSISDBHSA-N. The full InChI is InChI=1S/C27H28N6O/c1-18(31-26(34)21-10-14-29-15-11-21)19-2-5-24(6-3-19)32-27-30-17-23-16-22(4-7-25(23)33-27)20-8-12-28-13-9-20/h2-9,12-13,16-18,21,29H,10-11,14-15H2,1H3,(H,31,34)(H,30,32,33)/t18-/m1/s1.
What are the key properties of N-[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]piperidine-4-carboxamide?
N-[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]piperidine-4-carboxamide has a molecular weight of 452.56 g/mol, XLogP of 4.61, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 71583271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).