3-[[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]amino]cyclohex-2-en-1-one

C27H25N5O — CID 71583274

IUPAC3-[[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]amino]cyclohex-2-en-1-one
SMILESC[C@@H](NC1=CC(=O)CCC1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIInChI=1S/C27H25N5O/c1-18(30-24-3-2-4-25(33)16-24)19-5-8-23(9-6-19)31-27-29-17-22-15-21(7-10-26(22)32-27)20-11-13-28-14-12-20/h5-18,30H,2-4H2,1H3,(H,29,31,32)/t18-/m1/s1
InChIKeyGNOMSTRWPWTGQT-GOSISDBHSA-N
MW435.53 g/mol
LogP5.72
Rot. Bonds6

About 3-[[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]amino]cyclohex-2-en-1-one

3-[[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]amino]cyclohex-2-en-1-one (PubChem CID 71583274) has the molecular formula C27H25N5O and a molecular weight of 435.53 g/mol. Its IUPAC name is 3-[[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]amino]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]amino]cyclohex-2-en-1-one
PubChem CID71583274
Molecular FormulaC27H25N5O
Molecular Weight435.53 g/mol
Exact Mass435.21
IUPAC Name3-[[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]amino]cyclohex-2-en-1-one
SMILESC[C@@H](NC1=CC(=O)CCC1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIInChI=1S/C27H25N5O/c1-18(30-24-3-2-4-25(33)16-24)19-5-8-23(9-6-19)31-27-29-17-22-15-21(7-10-26(22)32-27)20-11-13-28-14-12-20/h5-18,30H,2-4H2,1H3,(H,29,31,32)/t18-/m1/s1
InChIKeyGNOMSTRWPWTGQT-GOSISDBHSA-N
XLogP5.72
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.53
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]amino]cyclohex-2-en-1-one?
The IUPAC name of 3-[[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]amino]cyclohex-2-en-1-one (CID 71583274) is 3-[[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]amino]cyclohex-2-en-1-one.
What is the SMILES notation for 3-[[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]amino]cyclohex-2-en-1-one?
The canonical SMILES for 3-[[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]amino]cyclohex-2-en-1-one is C[C@@H](NC1=CC(=O)CCC1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1.
What is the InChIKey of 3-[[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]amino]cyclohex-2-en-1-one?
The InChIKey is GNOMSTRWPWTGQT-GOSISDBHSA-N. The full InChI is InChI=1S/C27H25N5O/c1-18(30-24-3-2-4-25(33)16-24)19-5-8-23(9-6-19)31-27-29-17-22-15-21(7-10-26(22)32-27)20-11-13-28-14-12-20/h5-18,30H,2-4H2,1H3,(H,29,31,32)/t18-/m1/s1.
What are the key properties of 3-[[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]amino]cyclohex-2-en-1-one?
3-[[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]amino]cyclohex-2-en-1-one has a molecular weight of 435.53 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]amino]cyclohex-2-en-1-one is sourced from PubChem (CID 71583274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).