N-[(1S)-2-amino-1-(4-chloro-3-fluorophenyl)-4-iminobut-2-enyl]-2-(oxan-4-ylmethyl)quinazoline-7-carboxamide

C25H25ClFN5O2 — CID 161444805

IUPACN-[(1S)-2-amino-1-(4-chloro-3-fluorophenyl)-4-iminobut-2-enyl]-2-(oxan-4-ylmethyl)quinazoline-7-carboxamide
SMILES[H]/N=C/C=C(N)[C@@H](NC(=O)c1ccc2cnc(CC3CCOCC3)nc2c1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C25H25ClFN5O2/c26-19-4-3-16(12-20(19)27)24(21(29)5-8-28)32-25(33)17-1-2-18-14-30-23(31-22(18)13-17)11-15-6-9-34-10-7-15/h1-5,8,12-15,24,28H,6-7,9-11,29H2,(H,32,33)/b21-5?,28-8+/t24-/m0/s1
InChIKeyZEVOOPSCPYGEOE-VEJKTRCCSA-N
MW481.96 g/mol
LogP4.35
Rot. Bonds7

About N-[(1S)-2-amino-1-(4-chloro-3-fluorophenyl)-4-iminobut-2-enyl]-2-(oxan-4-ylmethyl)quinazoline-7-carboxamide

N-[(1S)-2-amino-1-(4-chloro-3-fluorophenyl)-4-iminobut-2-enyl]-2-(oxan-4-ylmethyl)quinazoline-7-carboxamide (PubChem CID 161444805) has the molecular formula C25H25ClFN5O2 and a molecular weight of 481.96 g/mol. Its IUPAC name is N-[(1S)-2-amino-1-(4-chloro-3-fluorophenyl)-4-iminobut-2-enyl]-2-(oxan-4-ylmethyl)quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-amino-1-(4-chloro-3-fluorophenyl)-4-iminobut-2-enyl]-2-(oxan-4-ylmethyl)quinazoline-7-carboxamide
PubChem CID161444805
Molecular FormulaC25H25ClFN5O2
Molecular Weight481.96 g/mol
Exact Mass481.17
IUPAC NameN-[(1S)-2-amino-1-(4-chloro-3-fluorophenyl)-4-iminobut-2-enyl]-2-(oxan-4-ylmethyl)quinazoline-7-carboxamide
SMILES[H]/N=C/C=C(N)[C@@H](NC(=O)c1ccc2cnc(CC3CCOCC3)nc2c1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C25H25ClFN5O2/c26-19-4-3-16(12-20(19)27)24(21(29)5-8-28)32-25(33)17-1-2-18-14-30-23(31-22(18)13-17)11-15-6-9-34-10-7-15/h1-5,8,12-15,24,28H,6-7,9-11,29H2,(H,32,33)/b21-5?,28-8+/t24-/m0/s1
InChIKeyZEVOOPSCPYGEOE-VEJKTRCCSA-N
XLogP4.35
TPSA113.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.96
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-amino-1-(4-chloro-3-fluorophenyl)-4-iminobut-2-enyl]-2-(oxan-4-ylmethyl)quinazoline-7-carboxamide?
The IUPAC name of N-[(1S)-2-amino-1-(4-chloro-3-fluorophenyl)-4-iminobut-2-enyl]-2-(oxan-4-ylmethyl)quinazoline-7-carboxamide (CID 161444805) is N-[(1S)-2-amino-1-(4-chloro-3-fluorophenyl)-4-iminobut-2-enyl]-2-(oxan-4-ylmethyl)quinazoline-7-carboxamide.
What is the SMILES notation for N-[(1S)-2-amino-1-(4-chloro-3-fluorophenyl)-4-iminobut-2-enyl]-2-(oxan-4-ylmethyl)quinazoline-7-carboxamide?
The canonical SMILES for N-[(1S)-2-amino-1-(4-chloro-3-fluorophenyl)-4-iminobut-2-enyl]-2-(oxan-4-ylmethyl)quinazoline-7-carboxamide is [H]/N=C/C=C(N)[C@@H](NC(=O)c1ccc2cnc(CC3CCOCC3)nc2c1)c1ccc(Cl)c(F)c1.
What is the InChIKey of N-[(1S)-2-amino-1-(4-chloro-3-fluorophenyl)-4-iminobut-2-enyl]-2-(oxan-4-ylmethyl)quinazoline-7-carboxamide?
The InChIKey is ZEVOOPSCPYGEOE-VEJKTRCCSA-N. The full InChI is InChI=1S/C25H25ClFN5O2/c26-19-4-3-16(12-20(19)27)24(21(29)5-8-28)32-25(33)17-1-2-18-14-30-23(31-22(18)13-17)11-15-6-9-34-10-7-15/h1-5,8,12-15,24,28H,6-7,9-11,29H2,(H,32,33)/b21-5?,28-8+/t24-/m0/s1.
What are the key properties of N-[(1S)-2-amino-1-(4-chloro-3-fluorophenyl)-4-iminobut-2-enyl]-2-(oxan-4-ylmethyl)quinazoline-7-carboxamide?
N-[(1S)-2-amino-1-(4-chloro-3-fluorophenyl)-4-iminobut-2-enyl]-2-(oxan-4-ylmethyl)quinazoline-7-carboxamide has a molecular weight of 481.96 g/mol, XLogP of 4.35, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-amino-1-(4-chloro-3-fluorophenyl)-4-iminobut-2-enyl]-2-(oxan-4-ylmethyl)quinazoline-7-carboxamide is sourced from PubChem (CID 161444805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).