5-chloro-2-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]quinazolin-4-one

C24H18ClF3N6O2 — CID 86272862

IUPAC5-chloro-2-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]quinazolin-4-one
SMILESC[C@H](Nc1ncnc2[nH]ccc12)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C24H18ClF3N6O2/c1-13(32-21-16-8-9-29-20(16)30-12-31-21)22-33-18-7-3-6-17(25)19(18)23(35)34(22)14-4-2-5-15(10-14)36-11-24(26,27)28/h2-10,12-13H,11H2,1H3,(H2,29,30,31,32)/t13-/m0/s1
InChIKeyKVGGWLFVUJXURS-ZDUSSCGKSA-N
MW514.90 g/mol
LogP5.42
Rot. Bonds6

About 5-chloro-2-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]quinazolin-4-one

5-chloro-2-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]quinazolin-4-one (PubChem CID 86272862) has the molecular formula C24H18ClF3N6O2 and a molecular weight of 514.90 g/mol. Its IUPAC name is 5-chloro-2-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name5-chloro-2-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]quinazolin-4-one
PubChem CID86272862
Molecular FormulaC24H18ClF3N6O2
Molecular Weight514.90 g/mol
Exact Mass514.11
IUPAC Name5-chloro-2-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]quinazolin-4-one
SMILESC[C@H](Nc1ncnc2[nH]ccc12)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C24H18ClF3N6O2/c1-13(32-21-16-8-9-29-20(16)30-12-31-21)22-33-18-7-3-6-17(25)19(18)23(35)34(22)14-4-2-5-15(10-14)36-11-24(26,27)28/h2-10,12-13H,11H2,1H3,(H2,29,30,31,32)/t13-/m0/s1
InChIKeyKVGGWLFVUJXURS-ZDUSSCGKSA-N
XLogP5.42
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.90
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-chloro-2-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]quinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]quinazolin-4-one?
The IUPAC name of 5-chloro-2-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]quinazolin-4-one (CID 86272862) is 5-chloro-2-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]quinazolin-4-one.
What is the SMILES notation for 5-chloro-2-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]quinazolin-4-one?
The canonical SMILES for 5-chloro-2-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]quinazolin-4-one is C[C@H](Nc1ncnc2[nH]ccc12)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(OCC(F)(F)F)c1.
What is the InChIKey of 5-chloro-2-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]quinazolin-4-one?
The InChIKey is KVGGWLFVUJXURS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H18ClF3N6O2/c1-13(32-21-16-8-9-29-20(16)30-12-31-21)22-33-18-7-3-6-17(25)19(18)23(35)34(22)14-4-2-5-15(10-14)36-11-24(26,27)28/h2-10,12-13H,11H2,1H3,(H2,29,30,31,32)/t13-/m0/s1.
What are the key properties of 5-chloro-2-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]quinazolin-4-one?
5-chloro-2-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]quinazolin-4-one has a molecular weight of 514.90 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]quinazolin-4-one is sourced from PubChem (CID 86272862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).