7-[1-[[(S)-(4-chloro-3-fluorophenyl)-[(2R,5R)-5-methylpyrrolidin-2-yl]methyl]amino]ethenyl]-N-(oxan-4-yl)quinazolin-2-amine

C27H31ClFN5O — CID 118370180

IUPAC7-[1-[[(S)-(4-chloro-3-fluorophenyl)-[(2R,5R)-5-methylpyrrolidin-2-yl]methyl]amino]ethenyl]-N-(oxan-4-yl)quinazolin-2-amine
SMILESC=C(N[C@@H](c1ccc(Cl)c(F)c1)[C@H]1CC[C@@H](C)N1)c1ccc2cnc(NC3CCOCC3)nc2c1
InChIInChI=1S/C27H31ClFN5O/c1-16-3-8-24(31-16)26(19-6-7-22(28)23(29)13-19)32-17(2)18-4-5-20-15-30-27(34-25(20)14-18)33-21-9-11-35-12-10-21/h4-7,13-16,21,24,26,31-32H,2-3,8-12H2,1H3,(H,30,33,34)/t16-,24-,26+/m1/s1
InChIKeyVJVHUQCTXHHKKP-FSJAGCDVSA-N
MW496.03 g/mol
LogP5.46
Rot. Bonds7

About 7-[1-[[(S)-(4-chloro-3-fluorophenyl)-[(2R,5R)-5-methylpyrrolidin-2-yl]methyl]amino]ethenyl]-N-(oxan-4-yl)quinazolin-2-amine

7-[1-[[(S)-(4-chloro-3-fluorophenyl)-[(2R,5R)-5-methylpyrrolidin-2-yl]methyl]amino]ethenyl]-N-(oxan-4-yl)quinazolin-2-amine (PubChem CID 118370180) has the molecular formula C27H31ClFN5O and a molecular weight of 496.03 g/mol. Its IUPAC name is 7-[1-[[(S)-(4-chloro-3-fluorophenyl)-[(2R,5R)-5-methylpyrrolidin-2-yl]methyl]amino]ethenyl]-N-(oxan-4-yl)quinazolin-2-amine.

Molecular Properties

Compound Name7-[1-[[(S)-(4-chloro-3-fluorophenyl)-[(2R,5R)-5-methylpyrrolidin-2-yl]methyl]amino]ethenyl]-N-(oxan-4-yl)quinazolin-2-amine
PubChem CID118370180
Molecular FormulaC27H31ClFN5O
Molecular Weight496.03 g/mol
Exact Mass495.22
IUPAC Name7-[1-[[(S)-(4-chloro-3-fluorophenyl)-[(2R,5R)-5-methylpyrrolidin-2-yl]methyl]amino]ethenyl]-N-(oxan-4-yl)quinazolin-2-amine
SMILESC=C(N[C@@H](c1ccc(Cl)c(F)c1)[C@H]1CC[C@@H](C)N1)c1ccc2cnc(NC3CCOCC3)nc2c1
InChIInChI=1S/C27H31ClFN5O/c1-16-3-8-24(31-16)26(19-6-7-22(28)23(29)13-19)32-17(2)18-4-5-20-15-30-27(34-25(20)14-18)33-21-9-11-35-12-10-21/h4-7,13-16,21,24,26,31-32H,2-3,8-12H2,1H3,(H,30,33,34)/t16-,24-,26+/m1/s1
InChIKeyVJVHUQCTXHHKKP-FSJAGCDVSA-N
XLogP5.46
TPSA71.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.03
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[1-[[(S)-(4-chloro-3-fluorophenyl)-[(2R,5R)-5-methylpyrrolidin-2-yl]methyl]amino]ethenyl]-N-(oxan-4-yl)quinazolin-2-amine?
The IUPAC name of 7-[1-[[(S)-(4-chloro-3-fluorophenyl)-[(2R,5R)-5-methylpyrrolidin-2-yl]methyl]amino]ethenyl]-N-(oxan-4-yl)quinazolin-2-amine (CID 118370180) is 7-[1-[[(S)-(4-chloro-3-fluorophenyl)-[(2R,5R)-5-methylpyrrolidin-2-yl]methyl]amino]ethenyl]-N-(oxan-4-yl)quinazolin-2-amine.
What is the SMILES notation for 7-[1-[[(S)-(4-chloro-3-fluorophenyl)-[(2R,5R)-5-methylpyrrolidin-2-yl]methyl]amino]ethenyl]-N-(oxan-4-yl)quinazolin-2-amine?
The canonical SMILES for 7-[1-[[(S)-(4-chloro-3-fluorophenyl)-[(2R,5R)-5-methylpyrrolidin-2-yl]methyl]amino]ethenyl]-N-(oxan-4-yl)quinazolin-2-amine is C=C(N[C@@H](c1ccc(Cl)c(F)c1)[C@H]1CC[C@@H](C)N1)c1ccc2cnc(NC3CCOCC3)nc2c1.
What is the InChIKey of 7-[1-[[(S)-(4-chloro-3-fluorophenyl)-[(2R,5R)-5-methylpyrrolidin-2-yl]methyl]amino]ethenyl]-N-(oxan-4-yl)quinazolin-2-amine?
The InChIKey is VJVHUQCTXHHKKP-FSJAGCDVSA-N. The full InChI is InChI=1S/C27H31ClFN5O/c1-16-3-8-24(31-16)26(19-6-7-22(28)23(29)13-19)32-17(2)18-4-5-20-15-30-27(34-25(20)14-18)33-21-9-11-35-12-10-21/h4-7,13-16,21,24,26,31-32H,2-3,8-12H2,1H3,(H,30,33,34)/t16-,24-,26+/m1/s1.
What are the key properties of 7-[1-[[(S)-(4-chloro-3-fluorophenyl)-[(2R,5R)-5-methylpyrrolidin-2-yl]methyl]amino]ethenyl]-N-(oxan-4-yl)quinazolin-2-amine?
7-[1-[[(S)-(4-chloro-3-fluorophenyl)-[(2R,5R)-5-methylpyrrolidin-2-yl]methyl]amino]ethenyl]-N-(oxan-4-yl)quinazolin-2-amine has a molecular weight of 496.03 g/mol, XLogP of 5.46, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[[(S)-(4-chloro-3-fluorophenyl)-[(2R,5R)-5-methylpyrrolidin-2-yl]methyl]amino]ethenyl]-N-(oxan-4-yl)quinazolin-2-amine is sourced from PubChem (CID 118370180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).