2-tert-butyl-7-[(2-chloro-4-fluorophenyl)methyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrrolo[2,3-d]pyrimidine

C21H22ClF3N4 — CID 86305775

IUPAC2-tert-butyl-7-[(2-chloro-4-fluorophenyl)methyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrrolo[2,3-d]pyrimidine
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2ccn(Cc3ccc(F)cc3Cl)c2n1
InChIInChI=1S/C21H22ClF3N4/c1-20(2,3)19-26-17-15(18(27-19)29-9-7-21(24,25)12-29)6-8-28(17)11-13-4-5-14(23)10-16(13)22/h4-6,8,10H,7,9,11-12H2,1-3H3
InChIKeyGJVZAJACTJUBKM-UHFFFAOYSA-N
MW422.88 g/mol
LogP5.41
Rot. Bonds3

About 2-tert-butyl-7-[(2-chloro-4-fluorophenyl)methyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrrolo[2,3-d]pyrimidine

2-tert-butyl-7-[(2-chloro-4-fluorophenyl)methyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrrolo[2,3-d]pyrimidine (PubChem CID 86305775) has the molecular formula C21H22ClF3N4 and a molecular weight of 422.88 g/mol. Its IUPAC name is 2-tert-butyl-7-[(2-chloro-4-fluorophenyl)methyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-7-[(2-chloro-4-fluorophenyl)methyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrrolo[2,3-d]pyrimidine
PubChem CID86305775
Molecular FormulaC21H22ClF3N4
Molecular Weight422.88 g/mol
Exact Mass422.15
IUPAC Name2-tert-butyl-7-[(2-chloro-4-fluorophenyl)methyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrrolo[2,3-d]pyrimidine
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2ccn(Cc3ccc(F)cc3Cl)c2n1
InChIInChI=1S/C21H22ClF3N4/c1-20(2,3)19-26-17-15(18(27-19)29-9-7-21(24,25)12-29)6-8-28(17)11-13-4-5-14(23)10-16(13)22/h4-6,8,10H,7,9,11-12H2,1-3H3
InChIKeyGJVZAJACTJUBKM-UHFFFAOYSA-N
XLogP5.41
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.88
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-[(2-chloro-4-fluorophenyl)methyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 2-tert-butyl-7-[(2-chloro-4-fluorophenyl)methyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrrolo[2,3-d]pyrimidine (CID 86305775) is 2-tert-butyl-7-[(2-chloro-4-fluorophenyl)methyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-tert-butyl-7-[(2-chloro-4-fluorophenyl)methyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 2-tert-butyl-7-[(2-chloro-4-fluorophenyl)methyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrrolo[2,3-d]pyrimidine is CC(C)(C)c1nc(N2CCC(F)(F)C2)c2ccn(Cc3ccc(F)cc3Cl)c2n1.
What is the InChIKey of 2-tert-butyl-7-[(2-chloro-4-fluorophenyl)methyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrrolo[2,3-d]pyrimidine?
The InChIKey is GJVZAJACTJUBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N4/c1-20(2,3)19-26-17-15(18(27-19)29-9-7-21(24,25)12-29)6-8-28(17)11-13-4-5-14(23)10-16(13)22/h4-6,8,10H,7,9,11-12H2,1-3H3.
What are the key properties of 2-tert-butyl-7-[(2-chloro-4-fluorophenyl)methyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrrolo[2,3-d]pyrimidine?
2-tert-butyl-7-[(2-chloro-4-fluorophenyl)methyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrrolo[2,3-d]pyrimidine has a molecular weight of 422.88 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-[(2-chloro-4-fluorophenyl)methyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 86305775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).