7-[1-[[(S)-(3-chloro-4-fluorophenyl)-[(3S)-3-fluoropyrrolidin-3-yl]methyl]amino]ethenyl]-N-(oxan-4-yl)quinazolin-2-amine

C26H28ClF2N5O — CID 118370175

IUPAC7-[1-[[(S)-(3-chloro-4-fluorophenyl)-[(3S)-3-fluoropyrrolidin-3-yl]methyl]amino]ethenyl]-N-(oxan-4-yl)quinazolin-2-amine
SMILESC=C(N[C@@H](c1ccc(F)c(Cl)c1)[C@]1(F)CCNC1)c1ccc2cnc(NC3CCOCC3)nc2c1
InChIInChI=1S/C26H28ClF2N5O/c1-16(32-24(26(29)8-9-30-15-26)18-4-5-22(28)21(27)12-18)17-2-3-19-14-31-25(34-23(19)13-17)33-20-6-10-35-11-7-20/h2-5,12-14,20,24,30,32H,1,6-11,15H2,(H,31,33,34)/t24-,26-/m0/s1
InChIKeyKVMIOBCVOSBDCG-AHWVRZQESA-N
MW499.99 g/mol
LogP5.02
Rot. Bonds7

About 7-[1-[[(S)-(3-chloro-4-fluorophenyl)-[(3S)-3-fluoropyrrolidin-3-yl]methyl]amino]ethenyl]-N-(oxan-4-yl)quinazolin-2-amine

7-[1-[[(S)-(3-chloro-4-fluorophenyl)-[(3S)-3-fluoropyrrolidin-3-yl]methyl]amino]ethenyl]-N-(oxan-4-yl)quinazolin-2-amine (PubChem CID 118370175) has the molecular formula C26H28ClF2N5O and a molecular weight of 499.99 g/mol. Its IUPAC name is 7-[1-[[(S)-(3-chloro-4-fluorophenyl)-[(3S)-3-fluoropyrrolidin-3-yl]methyl]amino]ethenyl]-N-(oxan-4-yl)quinazolin-2-amine.

Molecular Properties

Compound Name7-[1-[[(S)-(3-chloro-4-fluorophenyl)-[(3S)-3-fluoropyrrolidin-3-yl]methyl]amino]ethenyl]-N-(oxan-4-yl)quinazolin-2-amine
PubChem CID118370175
Molecular FormulaC26H28ClF2N5O
Molecular Weight499.99 g/mol
Exact Mass499.20
IUPAC Name7-[1-[[(S)-(3-chloro-4-fluorophenyl)-[(3S)-3-fluoropyrrolidin-3-yl]methyl]amino]ethenyl]-N-(oxan-4-yl)quinazolin-2-amine
SMILESC=C(N[C@@H](c1ccc(F)c(Cl)c1)[C@]1(F)CCNC1)c1ccc2cnc(NC3CCOCC3)nc2c1
InChIInChI=1S/C26H28ClF2N5O/c1-16(32-24(26(29)8-9-30-15-26)18-4-5-22(28)21(27)12-18)17-2-3-19-14-31-25(34-23(19)13-17)33-20-6-10-35-11-7-20/h2-5,12-14,20,24,30,32H,1,6-11,15H2,(H,31,33,34)/t24-,26-/m0/s1
InChIKeyKVMIOBCVOSBDCG-AHWVRZQESA-N
XLogP5.02
TPSA71.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.99
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 7-[1-[[(S)-(3-chloro-4-fluorophenyl)-[(3S)-3-fluoropyrrolidin-3-yl]methyl]amino]ethenyl]-N-(oxan-4-yl)quinazolin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-chloro-N-[4-fluoro-3-[[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]methyl]phenyl]quinolin-4-amine
CID 71737249
7-chloro-N-[4-fluoro-3-[[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]methyl]phenyl]quinolin-4-amine
CID 117827421
3-chloro-6-(2-ethoxypyrimidin-5-yl)-N-[(1R)-1-(2-fluorophenyl)ethyl]quinolin-4-amine
CID 126531516
2-(3-chlorophenyl)-N-[2-[4-(morpholin-4-ylmethyl)phenyl]-4-pyridinyl]quinazolin-4-amine
CID 44532963
7-chloro-N-[3-[[(4-chloro-6-methylpyrimidin-2-yl)amino]methyl]-4-fluorophenyl]quinolin-4-amine
CID 155516537
7-chloro-N-[4-fluoro-3-[[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenyl]quinolin-4-amine
CID 155553473
7-chloro-N-[4-fluoro-3-[[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]quinolin-4-amine
CID 155560383
1-[(3-chlorophenyl)methyl]-N-(oxolan-3-ylmethyl)pyrrolo[3,2-c]quinolin-4-amine
CID 168281850
1-[(3-chlorophenyl)methyl]-N-[(3S)-oxolan-3-yl]pyrrolo[3,2-c]quinolin-4-amine
CID 168287395
1-[(3-chlorophenyl)methyl]-N-(oxan-4-yl)pyrrolo[3,2-c]quinolin-4-amine
CID 168295653
N-[(S)-(3-chloro-4-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
CID 71247377
N-[(S)-(3-chloro-4-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide
CID 71250316

Frequently Asked Questions

What is the IUPAC name of 7-[1-[[(S)-(3-chloro-4-fluorophenyl)-[(3S)-3-fluoropyrrolidin-3-yl]methyl]amino]ethenyl]-N-(oxan-4-yl)quinazolin-2-amine?
The IUPAC name of 7-[1-[[(S)-(3-chloro-4-fluorophenyl)-[(3S)-3-fluoropyrrolidin-3-yl]methyl]amino]ethenyl]-N-(oxan-4-yl)quinazolin-2-amine (CID 118370175) is 7-[1-[[(S)-(3-chloro-4-fluorophenyl)-[(3S)-3-fluoropyrrolidin-3-yl]methyl]amino]ethenyl]-N-(oxan-4-yl)quinazolin-2-amine.
What is the SMILES notation for 7-[1-[[(S)-(3-chloro-4-fluorophenyl)-[(3S)-3-fluoropyrrolidin-3-yl]methyl]amino]ethenyl]-N-(oxan-4-yl)quinazolin-2-amine?
The canonical SMILES for 7-[1-[[(S)-(3-chloro-4-fluorophenyl)-[(3S)-3-fluoropyrrolidin-3-yl]methyl]amino]ethenyl]-N-(oxan-4-yl)quinazolin-2-amine is C=C(N[C@@H](c1ccc(F)c(Cl)c1)[C@]1(F)CCNC1)c1ccc2cnc(NC3CCOCC3)nc2c1.
What is the InChIKey of 7-[1-[[(S)-(3-chloro-4-fluorophenyl)-[(3S)-3-fluoropyrrolidin-3-yl]methyl]amino]ethenyl]-N-(oxan-4-yl)quinazolin-2-amine?
The InChIKey is KVMIOBCVOSBDCG-AHWVRZQESA-N. The full InChI is InChI=1S/C26H28ClF2N5O/c1-16(32-24(26(29)8-9-30-15-26)18-4-5-22(28)21(27)12-18)17-2-3-19-14-31-25(34-23(19)13-17)33-20-6-10-35-11-7-20/h2-5,12-14,20,24,30,32H,1,6-11,15H2,(H,31,33,34)/t24-,26-/m0/s1.
What are the key properties of 7-[1-[[(S)-(3-chloro-4-fluorophenyl)-[(3S)-3-fluoropyrrolidin-3-yl]methyl]amino]ethenyl]-N-(oxan-4-yl)quinazolin-2-amine?
7-[1-[[(S)-(3-chloro-4-fluorophenyl)-[(3S)-3-fluoropyrrolidin-3-yl]methyl]amino]ethenyl]-N-(oxan-4-yl)quinazolin-2-amine has a molecular weight of 499.99 g/mol, XLogP of 5.02, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[[(S)-(3-chloro-4-fluorophenyl)-[(3S)-3-fluoropyrrolidin-3-yl]methyl]amino]ethenyl]-N-(oxan-4-yl)quinazolin-2-amine is sourced from PubChem (CID 118370175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).