N-[(S)-(4-chloro-3-fluorophenyl)-[(2R)-pyrrolidin-2-yl]methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide

C25H27ClFN5O2 — CID 71528938

IUPACN-[(S)-(4-chloro-3-fluorophenyl)-[(2R)-pyrrolidin-2-yl]methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
SMILESO=C(N[C@@H](c1ccc(Cl)c(F)c1)[C@H]1CCCN1)c1ccc2cnc(NC3CCOCC3)nc2c1
InChIInChI=1S/C25H27ClFN5O2/c26-19-6-5-15(12-20(19)27)23(21-2-1-9-28-21)32-24(33)16-3-4-17-14-29-25(31-22(17)13-16)30-18-7-10-34-11-8-18/h3-6,12-14,18,21,23,28H,1-2,7-11H2,(H,32,33)(H,29,30,31)/t21-,23+/m1/s1
InChIKeyXBGYKGMFTCOQNV-GGAORHGYSA-N
MW483.98 g/mol
LogP4.24
Rot. Bonds6

About N-[(S)-(4-chloro-3-fluorophenyl)-[(2R)-pyrrolidin-2-yl]methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide

N-[(S)-(4-chloro-3-fluorophenyl)-[(2R)-pyrrolidin-2-yl]methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide (PubChem CID 71528938) has the molecular formula C25H27ClFN5O2 and a molecular weight of 483.98 g/mol. Its IUPAC name is N-[(S)-(4-chloro-3-fluorophenyl)-[(2R)-pyrrolidin-2-yl]methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[(S)-(4-chloro-3-fluorophenyl)-[(2R)-pyrrolidin-2-yl]methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
PubChem CID71528938
Molecular FormulaC25H27ClFN5O2
Molecular Weight483.98 g/mol
Exact Mass483.18
IUPAC NameN-[(S)-(4-chloro-3-fluorophenyl)-[(2R)-pyrrolidin-2-yl]methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
SMILESO=C(N[C@@H](c1ccc(Cl)c(F)c1)[C@H]1CCCN1)c1ccc2cnc(NC3CCOCC3)nc2c1
InChIInChI=1S/C25H27ClFN5O2/c26-19-6-5-15(12-20(19)27)23(21-2-1-9-28-21)32-24(33)16-3-4-17-14-29-25(31-22(17)13-16)30-18-7-10-34-11-8-18/h3-6,12-14,18,21,23,28H,1-2,7-11H2,(H,32,33)(H,29,30,31)/t21-,23+/m1/s1
InChIKeyXBGYKGMFTCOQNV-GGAORHGYSA-N
XLogP4.24
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.98
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-chloro-3-fluorophenyl)-[(2R)-pyrrolidin-2-yl]methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The IUPAC name of N-[(S)-(4-chloro-3-fluorophenyl)-[(2R)-pyrrolidin-2-yl]methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide (CID 71528938) is N-[(S)-(4-chloro-3-fluorophenyl)-[(2R)-pyrrolidin-2-yl]methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide.
What is the SMILES notation for N-[(S)-(4-chloro-3-fluorophenyl)-[(2R)-pyrrolidin-2-yl]methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The canonical SMILES for N-[(S)-(4-chloro-3-fluorophenyl)-[(2R)-pyrrolidin-2-yl]methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide is O=C(N[C@@H](c1ccc(Cl)c(F)c1)[C@H]1CCCN1)c1ccc2cnc(NC3CCOCC3)nc2c1.
What is the InChIKey of N-[(S)-(4-chloro-3-fluorophenyl)-[(2R)-pyrrolidin-2-yl]methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The InChIKey is XBGYKGMFTCOQNV-GGAORHGYSA-N. The full InChI is InChI=1S/C25H27ClFN5O2/c26-19-6-5-15(12-20(19)27)23(21-2-1-9-28-21)32-24(33)16-3-4-17-14-29-25(31-22(17)13-16)30-18-7-10-34-11-8-18/h3-6,12-14,18,21,23,28H,1-2,7-11H2,(H,32,33)(H,29,30,31)/t21-,23+/m1/s1.
What are the key properties of N-[(S)-(4-chloro-3-fluorophenyl)-[(2R)-pyrrolidin-2-yl]methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
N-[(S)-(4-chloro-3-fluorophenyl)-[(2R)-pyrrolidin-2-yl]methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide has a molecular weight of 483.98 g/mol, XLogP of 4.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-chloro-3-fluorophenyl)-[(2R)-pyrrolidin-2-yl]methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide is sourced from PubChem (CID 71528938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).