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

C18H17FN8 — CID 71529410

IUPAC4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(4-fluoro-1H-benzimidazol-5-yl)methyl]pyrimidine-2,4-diamine
SMILESFc1c(CNc2nccc(Nc3cc(C4CC4)[nH]n3)n2)ccc2[nH]cnc12
InChIInChI=1S/C18H17FN8/c19-16-11(3-4-12-17(16)23-9-22-12)8-21-18-20-6-5-14(25-18)24-15-7-13(26-27-15)10-1-2-10/h3-7,9-10H,1-2,8H2,(H,22,23)(H3,20,21,24,25,26,27)
InChIKeyAIOUHYNYGAOXLR-UHFFFAOYSA-N
MW364.39 g/mol
LogP3.45
Rot. Bonds6

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

4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(4-fluoro-1H-benzimidazol-5-yl)methyl]pyrimidine-2,4-diamine (PubChem CID 71529410) has the molecular formula C18H17FN8 and a molecular weight of 364.39 g/mol. Its IUPAC name is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(4-fluoro-1H-benzimidazol-5-yl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(4-fluoro-1H-benzimidazol-5-yl)methyl]pyrimidine-2,4-diamine
PubChem CID71529410
Molecular FormulaC18H17FN8
Molecular Weight364.39 g/mol
Exact Mass364.16
IUPAC Name4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(4-fluoro-1H-benzimidazol-5-yl)methyl]pyrimidine-2,4-diamine
SMILESFc1c(CNc2nccc(Nc3cc(C4CC4)[nH]n3)n2)ccc2[nH]cnc12
InChIInChI=1S/C18H17FN8/c19-16-11(3-4-12-17(16)23-9-22-12)8-21-18-20-6-5-14(25-18)24-15-7-13(26-27-15)10-1-2-10/h3-7,9-10H,1-2,8H2,(H,22,23)(H3,20,21,24,25,26,27)
InChIKeyAIOUHYNYGAOXLR-UHFFFAOYSA-N
XLogP3.45
TPSA107.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

Vactosertib
CID 54766013
Ag-24322
CID 135413565
N~2~-1H-benzimidazol-5-yl-N~4~-(3-cyclopropyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine
CID 42627755
CID 138105936
CID 138105936
1-[4-[(1~{R})-1-[2-[[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1~{H}-benzimidazol-2-yl]amino]pyridin-4-yl]ethyl]piperazin-1-yl]-3,3,3-tris(fluoranyl)propan-1-one
CID 145714274
3-ethyl-1-[7-(1H-pyrazol-1-yl)-5-(pyridin-3-yl)-1H-1,3-benzodiazol-2-yl]urea
CID 11314018
6-fluoro-2-[1-({4-[3-phenyl-5-(1H-1,2,3,4-tetrazol-5-yl)pyridin-2-yl]phenyl}methyl)piperidin-4-yl]-1H-1,3-benzodiazole
CID 11341558
3-ethyl-1-[7-(1H-pyrazol-1-yl)-5-(pyrimidin-5-yl)-1H-1,3-benzodiazol-2-yl]urea
CID 11393909
Imidazole 81
CID 23647350
3-(1H-Indazol-5-yl)-N-propylimidazo(1,2-b)pyridazin-6-amine
CID 70679308
N~4~-(5-Cyclopropyl-1h-Pyrazol-3-Yl)-N~2~-[(1s)-1-(1h-Pyrrolo[3,2-B]pyridin-5-Yl)ethyl]pyrimidine-2,4-Diamine
CID 71611421
Il-94
CID 73348907

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(4-fluoro-1H-benzimidazol-5-yl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(4-fluoro-1H-benzimidazol-5-yl)methyl]pyrimidine-2,4-diamine (CID 71529410) is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(4-fluoro-1H-benzimidazol-5-yl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(4-fluoro-1H-benzimidazol-5-yl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(4-fluoro-1H-benzimidazol-5-yl)methyl]pyrimidine-2,4-diamine is Fc1c(CNc2nccc(Nc3cc(C4CC4)[nH]n3)n2)ccc2[nH]cnc12.
What is the InChIKey of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(4-fluoro-1H-benzimidazol-5-yl)methyl]pyrimidine-2,4-diamine?
The InChIKey is AIOUHYNYGAOXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN8/c19-16-11(3-4-12-17(16)23-9-22-12)8-21-18-20-6-5-14(25-18)24-15-7-13(26-27-15)10-1-2-10/h3-7,9-10H,1-2,8H2,(H,22,23)(H3,20,21,24,25,26,27).
What are the key properties of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(4-fluoro-1H-benzimidazol-5-yl)methyl]pyrimidine-2,4-diamine?
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(4-fluoro-1H-benzimidazol-5-yl)methyl]pyrimidine-2,4-diamine has a molecular weight of 364.39 g/mol, XLogP of 3.45, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(4-fluoro-1H-benzimidazol-5-yl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 71529410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).