1-[5-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-ol

C18H25FN6O — CID 91779871

IUPAC1-[5-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-ol
SMILESCCC(O)c1cc2n(n1)CCCN(c1ncc(F)c(N3CCCC3)n1)C2
InChIInChI=1S/C18H25FN6O/c1-2-16(26)15-10-13-12-24(8-5-9-25(13)22-15)18-20-11-14(19)17(21-18)23-6-3-4-7-23/h10-11,16,26H,2-9,12H2,1H3
InChIKeyGSTACBSTEKSILR-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.27
Rot. Bonds4

About 1-[5-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-ol

1-[5-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-ol (PubChem CID 91779871) has the molecular formula C18H25FN6O and a molecular weight of 360.44 g/mol. Its IUPAC name is 1-[5-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-ol.

Molecular Properties

Compound Name1-[5-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-ol
PubChem CID91779871
Molecular FormulaC18H25FN6O
Molecular Weight360.44 g/mol
Exact Mass360.21
IUPAC Name1-[5-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-ol
SMILESCCC(O)c1cc2n(n1)CCCN(c1ncc(F)c(N3CCCC3)n1)C2
InChIInChI=1S/C18H25FN6O/c1-2-16(26)15-10-13-12-24(8-5-9-25(13)22-15)18-20-11-14(19)17(21-18)23-6-3-4-7-23/h10-11,16,26H,2-9,12H2,1H3
InChIKeyGSTACBSTEKSILR-UHFFFAOYSA-N
XLogP2.27
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-ol?
The IUPAC name of 1-[5-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-ol (CID 91779871) is 1-[5-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-ol.
What is the SMILES notation for 1-[5-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-ol?
The canonical SMILES for 1-[5-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-ol is CCC(O)c1cc2n(n1)CCCN(c1ncc(F)c(N3CCCC3)n1)C2.
What is the InChIKey of 1-[5-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-ol?
The InChIKey is GSTACBSTEKSILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN6O/c1-2-16(26)15-10-13-12-24(8-5-9-25(13)22-15)18-20-11-14(19)17(21-18)23-6-3-4-7-23/h10-11,16,26H,2-9,12H2,1H3.
What are the key properties of 1-[5-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-ol?
1-[5-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-ol has a molecular weight of 360.44 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-ol is sourced from PubChem (CID 91779871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).