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

C26H29ClFN5O — CID 89403808

IUPAC7-[1-[[(S)-(3-chloro-4-fluorophenyl)-[(3S)-pyrrolidin-3-yl]methyl]amino]ethenyl]-N-(oxan-4-yl)quinazolin-2-amine
SMILESC=C(N[C@H](c1ccc(F)c(Cl)c1)[C@H]1CCNC1)c1ccc2cnc(NC3CCOCC3)nc2c1
InChIInChI=1S/C26H29ClFN5O/c1-16(31-25(20-6-9-29-14-20)18-4-5-23(28)22(27)12-18)17-2-3-19-15-30-26(33-24(19)13-17)32-21-7-10-34-11-8-21/h2-5,12-13,15,20-21,25,29,31H,1,6-11,14H2,(H,30,32,33)/t20-,25+/m0/s1
InChIKeyQWWWIMANKTWPBU-NBGIEHNGSA-N
MW482.00 g/mol
LogP4.92
Rot. Bonds7

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

7-[1-[[(S)-(3-chloro-4-fluorophenyl)-[(3S)-pyrrolidin-3-yl]methyl]amino]ethenyl]-N-(oxan-4-yl)quinazolin-2-amine (PubChem CID 89403808) has the molecular formula C26H29ClFN5O and a molecular weight of 482.00 g/mol. Its IUPAC name is 7-[1-[[(S)-(3-chloro-4-fluorophenyl)-[(3S)-pyrrolidin-3-yl]methyl]amino]ethenyl]-N-(oxan-4-yl)quinazolin-2-amine.

Molecular Properties

Compound Name7-[1-[[(S)-(3-chloro-4-fluorophenyl)-[(3S)-pyrrolidin-3-yl]methyl]amino]ethenyl]-N-(oxan-4-yl)quinazolin-2-amine
PubChem CID89403808
Molecular FormulaC26H29ClFN5O
Molecular Weight482.00 g/mol
Exact Mass481.20
IUPAC Name7-[1-[[(S)-(3-chloro-4-fluorophenyl)-[(3S)-pyrrolidin-3-yl]methyl]amino]ethenyl]-N-(oxan-4-yl)quinazolin-2-amine
SMILESC=C(N[C@H](c1ccc(F)c(Cl)c1)[C@H]1CCNC1)c1ccc2cnc(NC3CCOCC3)nc2c1
InChIInChI=1S/C26H29ClFN5O/c1-16(31-25(20-6-9-29-14-20)18-4-5-23(28)22(27)12-18)17-2-3-19-15-30-26(33-24(19)13-17)32-21-7-10-34-11-8-21/h2-5,12-13,15,20-21,25,29,31H,1,6-11,14H2,(H,30,32,33)/t20-,25+/m0/s1
InChIKeyQWWWIMANKTWPBU-NBGIEHNGSA-N
XLogP4.92
TPSA71.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.00
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[1-[[(S)-(3-chloro-4-fluorophenyl)-[(3S)-pyrrolidin-3-yl]methyl]amino]ethenyl]-N-(oxan-4-yl)quinazolin-2-amine?
The IUPAC name of 7-[1-[[(S)-(3-chloro-4-fluorophenyl)-[(3S)-pyrrolidin-3-yl]methyl]amino]ethenyl]-N-(oxan-4-yl)quinazolin-2-amine (CID 89403808) is 7-[1-[[(S)-(3-chloro-4-fluorophenyl)-[(3S)-pyrrolidin-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)-pyrrolidin-3-yl]methyl]amino]ethenyl]-N-(oxan-4-yl)quinazolin-2-amine?
The canonical SMILES for 7-[1-[[(S)-(3-chloro-4-fluorophenyl)-[(3S)-pyrrolidin-3-yl]methyl]amino]ethenyl]-N-(oxan-4-yl)quinazolin-2-amine is C=C(N[C@H](c1ccc(F)c(Cl)c1)[C@H]1CCNC1)c1ccc2cnc(NC3CCOCC3)nc2c1.
What is the InChIKey of 7-[1-[[(S)-(3-chloro-4-fluorophenyl)-[(3S)-pyrrolidin-3-yl]methyl]amino]ethenyl]-N-(oxan-4-yl)quinazolin-2-amine?
The InChIKey is QWWWIMANKTWPBU-NBGIEHNGSA-N. The full InChI is InChI=1S/C26H29ClFN5O/c1-16(31-25(20-6-9-29-14-20)18-4-5-23(28)22(27)12-18)17-2-3-19-15-30-26(33-24(19)13-17)32-21-7-10-34-11-8-21/h2-5,12-13,15,20-21,25,29,31H,1,6-11,14H2,(H,30,32,33)/t20-,25+/m0/s1.
What are the key properties of 7-[1-[[(S)-(3-chloro-4-fluorophenyl)-[(3S)-pyrrolidin-3-yl]methyl]amino]ethenyl]-N-(oxan-4-yl)quinazolin-2-amine?
7-[1-[[(S)-(3-chloro-4-fluorophenyl)-[(3S)-pyrrolidin-3-yl]methyl]amino]ethenyl]-N-(oxan-4-yl)quinazolin-2-amine has a molecular weight of 482.00 g/mol, XLogP of 4.92, 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)-pyrrolidin-3-yl]methyl]amino]ethenyl]-N-(oxan-4-yl)quinazolin-2-amine is sourced from PubChem (CID 89403808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).