4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[[7-fluoro-1-(oxan-2-yl)benzimidazol-5-yl]methyl]pyrimidine-2,4-diamine

C23H25FN8O — CID 86694753

IUPAC4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[[7-fluoro-1-(oxan-2-yl)benzimidazol-5-yl]methyl]pyrimidine-2,4-diamine
SMILESFc1cc(CNc2nccc(Nc3cc(C4CC4)[nH]n3)n2)cc2ncn(C3CCCCO3)c12
InChIInChI=1S/C23H25FN8O/c24-16-9-14(10-18-22(16)32(13-27-18)21-3-1-2-8-33-21)12-26-23-25-7-6-19(29-23)28-20-11-17(30-31-20)15-4-5-15/h6-7,9-11,13,15,21H,1-5,8,12H2,(H3,25,26,28,29,30,31)
InChIKeyIUEKDXUQMRJAGB-UHFFFAOYSA-N
MW448.51 g/mol
LogP4.62
Rot. Bonds7

About 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[[7-fluoro-1-(oxan-2-yl)benzimidazol-5-yl]methyl]pyrimidine-2,4-diamine

4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[[7-fluoro-1-(oxan-2-yl)benzimidazol-5-yl]methyl]pyrimidine-2,4-diamine (PubChem CID 86694753) has the molecular formula C23H25FN8O and a molecular weight of 448.51 g/mol. Its IUPAC name is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[[7-fluoro-1-(oxan-2-yl)benzimidazol-5-yl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[[7-fluoro-1-(oxan-2-yl)benzimidazol-5-yl]methyl]pyrimidine-2,4-diamine
PubChem CID86694753
Molecular FormulaC23H25FN8O
Molecular Weight448.51 g/mol
Exact Mass448.21
IUPAC Name4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[[7-fluoro-1-(oxan-2-yl)benzimidazol-5-yl]methyl]pyrimidine-2,4-diamine
SMILESFc1cc(CNc2nccc(Nc3cc(C4CC4)[nH]n3)n2)cc2ncn(C3CCCCO3)c12
InChIInChI=1S/C23H25FN8O/c24-16-9-14(10-18-22(16)32(13-27-18)21-3-1-2-8-33-21)12-26-23-25-7-6-19(29-23)28-20-11-17(30-31-20)15-4-5-15/h6-7,9-11,13,15,21H,1-5,8,12H2,(H3,25,26,28,29,30,31)
InChIKeyIUEKDXUQMRJAGB-UHFFFAOYSA-N
XLogP4.62
TPSA105.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[[7-fluoro-1-(oxan-2-yl)benzimidazol-5-yl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[[7-fluoro-1-(oxan-2-yl)benzimidazol-5-yl]methyl]pyrimidine-2,4-diamine (CID 86694753) is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[[7-fluoro-1-(oxan-2-yl)benzimidazol-5-yl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[[7-fluoro-1-(oxan-2-yl)benzimidazol-5-yl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[[7-fluoro-1-(oxan-2-yl)benzimidazol-5-yl]methyl]pyrimidine-2,4-diamine is Fc1cc(CNc2nccc(Nc3cc(C4CC4)[nH]n3)n2)cc2ncn(C3CCCCO3)c12.
What is the InChIKey of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[[7-fluoro-1-(oxan-2-yl)benzimidazol-5-yl]methyl]pyrimidine-2,4-diamine?
The InChIKey is IUEKDXUQMRJAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN8O/c24-16-9-14(10-18-22(16)32(13-27-18)21-3-1-2-8-33-21)12-26-23-25-7-6-19(29-23)28-20-11-17(30-31-20)15-4-5-15/h6-7,9-11,13,15,21H,1-5,8,12H2,(H3,25,26,28,29,30,31).
What are the key properties of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[[7-fluoro-1-(oxan-2-yl)benzimidazol-5-yl]methyl]pyrimidine-2,4-diamine?
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[[7-fluoro-1-(oxan-2-yl)benzimidazol-5-yl]methyl]pyrimidine-2,4-diamine has a molecular weight of 448.51 g/mol, XLogP of 4.62, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[[7-fluoro-1-(oxan-2-yl)benzimidazol-5-yl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 86694753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).