4-[1-(1-cyclopentyl-4,4-difluorobutyl)pyrazol-4-yl]-7a-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine

C19H25F2N5 — CID 154520092

IUPAC4-[1-(1-cyclopentyl-4,4-difluorobutyl)pyrazol-4-yl]-7a-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine
SMILESCC12N=CNC(c3cnn(C(CCC(F)F)C4CCCC4)c3)=C1C=CN2
InChIInChI=1S/C19H25F2N5/c1-19-15(8-9-23-19)18(22-12-24-19)14-10-25-26(11-14)16(6-7-17(20)21)13-4-2-3-5-13/h8-13,16-17,23H,2-7H2,1H3,(H,22,24)
InChIKeyNUZMZDCQKBNQPV-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.84
Rot. Bonds6

About 4-[1-(1-cyclopentyl-4,4-difluorobutyl)pyrazol-4-yl]-7a-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine

4-[1-(1-cyclopentyl-4,4-difluorobutyl)pyrazol-4-yl]-7a-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine (PubChem CID 154520092) has the molecular formula C19H25F2N5 and a molecular weight of 361.44 g/mol. Its IUPAC name is 4-[1-(1-cyclopentyl-4,4-difluorobutyl)pyrazol-4-yl]-7a-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[1-(1-cyclopentyl-4,4-difluorobutyl)pyrazol-4-yl]-7a-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine
PubChem CID154520092
Molecular FormulaC19H25F2N5
Molecular Weight361.44 g/mol
Exact Mass361.21
IUPAC Name4-[1-(1-cyclopentyl-4,4-difluorobutyl)pyrazol-4-yl]-7a-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine
SMILESCC12N=CNC(c3cnn(C(CCC(F)F)C4CCCC4)c3)=C1C=CN2
InChIInChI=1S/C19H25F2N5/c1-19-15(8-9-23-19)18(22-12-24-19)14-10-25-26(11-14)16(6-7-17(20)21)13-4-2-3-5-13/h8-13,16-17,23H,2-7H2,1H3,(H,22,24)
InChIKeyNUZMZDCQKBNQPV-UHFFFAOYSA-N
XLogP3.84
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(1-cyclopentyl-4,4-difluorobutyl)pyrazol-4-yl]-7a-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[1-(1-cyclopentyl-4,4-difluorobutyl)pyrazol-4-yl]-7a-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine (CID 154520092) is 4-[1-(1-cyclopentyl-4,4-difluorobutyl)pyrazol-4-yl]-7a-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[1-(1-cyclopentyl-4,4-difluorobutyl)pyrazol-4-yl]-7a-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[1-(1-cyclopentyl-4,4-difluorobutyl)pyrazol-4-yl]-7a-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine is CC12N=CNC(c3cnn(C(CCC(F)F)C4CCCC4)c3)=C1C=CN2.
What is the InChIKey of 4-[1-(1-cyclopentyl-4,4-difluorobutyl)pyrazol-4-yl]-7a-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine?
The InChIKey is NUZMZDCQKBNQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N5/c1-19-15(8-9-23-19)18(22-12-24-19)14-10-25-26(11-14)16(6-7-17(20)21)13-4-2-3-5-13/h8-13,16-17,23H,2-7H2,1H3,(H,22,24).
What are the key properties of 4-[1-(1-cyclopentyl-4,4-difluorobutyl)pyrazol-4-yl]-7a-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine?
4-[1-(1-cyclopentyl-4,4-difluorobutyl)pyrazol-4-yl]-7a-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine has a molecular weight of 361.44 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-cyclopentyl-4,4-difluorobutyl)pyrazol-4-yl]-7a-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 154520092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).