2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-[5-[(1R,2R)-2-fluorocyclopropyl]-1H-pyrazol-3-yl]pyrimidine-2,4-diamine

C18H16ClFN8 — CID 71528886

IUPAC2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-[5-[(1R,2R)-2-fluorocyclopropyl]-1H-pyrazol-3-yl]pyrimidine-2,4-diamine
SMILESF[C@@H]1C[C@@H]1c1cc(Nc2ccnc(NCc3ccc4[nH]cnc4c3Cl)n2)n[nH]1
InChIInChI=1S/C18H16ClFN8/c19-16-9(1-2-12-17(16)24-8-23-12)7-22-18-21-4-3-14(26-18)25-15-6-13(27-28-15)10-5-11(10)20/h1-4,6,8,10-11H,5,7H2,(H,23,24)(H3,21,22,25,26,27,28)/t10-,11+/m0/s1
InChIKeyDFHRQTOWXWIELT-WDEREUQCSA-N
MW398.83 g/mol
LogP3.91
Rot. Bonds6

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

2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-[5-[(1R,2R)-2-fluorocyclopropyl]-1H-pyrazol-3-yl]pyrimidine-2,4-diamine (PubChem CID 71528886) has the molecular formula C18H16ClFN8 and a molecular weight of 398.83 g/mol. Its IUPAC name is 2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-[5-[(1R,2R)-2-fluorocyclopropyl]-1H-pyrazol-3-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-[5-[(1R,2R)-2-fluorocyclopropyl]-1H-pyrazol-3-yl]pyrimidine-2,4-diamine
PubChem CID71528886
Molecular FormulaC18H16ClFN8
Molecular Weight398.83 g/mol
Exact Mass398.12
IUPAC Name2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-[5-[(1R,2R)-2-fluorocyclopropyl]-1H-pyrazol-3-yl]pyrimidine-2,4-diamine
SMILESF[C@@H]1C[C@@H]1c1cc(Nc2ccnc(NCc3ccc4[nH]cnc4c3Cl)n2)n[nH]1
InChIInChI=1S/C18H16ClFN8/c19-16-9(1-2-12-17(16)24-8-23-12)7-22-18-21-4-3-14(26-18)25-15-6-13(27-28-15)10-5-11(10)20/h1-4,6,8,10-11H,5,7H2,(H,23,24)(H3,21,22,25,26,27,28)/t10-,11+/m0/s1
InChIKeyDFHRQTOWXWIELT-WDEREUQCSA-N
XLogP3.91
TPSA107.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.83
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-[5-[(1R,2R)-2-fluorocyclopropyl]-1H-pyrazol-3-yl]pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-[5-(3,3-difluorocyclobutyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine
CID 71529106
2-N-[1-(3-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]-4-N-[5-(2-fluorocyclopropyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine
CID 123509617
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(3H-imidazo[4,5-c]pyridin-6-ylmethyl)pyrimidine-2,4-diamine
CID 123790838
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3-methyl-1H-indol-4-yl)methyl]pyrimidine-2,4-diamine
CID 86694747
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[2-(3-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 70691734
2-N-[4-(2-aminopropan-2-yl)phenyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 71058238
4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-(1,2-oxazol-5-ylmethyl)pyrimidine-2,4-diamine
CID 141196960
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]pyrimidine-2,4-diamine
CID 71058316
2-[(3S,4S)-3-(aminomethyl)-4-fluoropyrrolidin-1-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 169170191
4-N-[5-[(1R,2S)-2-fluorocyclopropyl]-2,3-dihydro-1H-pyrazol-3-yl]-2-N-[(6-fluoro-1H-indol-4-yl)methyl]pyrimidine-2,4-diamine
CID 144535938
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 166627552
6-(1H-benzimidazol-4-ylmethyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoropyrimidine-2,4-diamine
CID 71272487

Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-[5-[(1R,2R)-2-fluorocyclopropyl]-1H-pyrazol-3-yl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-[5-[(1R,2R)-2-fluorocyclopropyl]-1H-pyrazol-3-yl]pyrimidine-2,4-diamine (CID 71528886) is 2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-[5-[(1R,2R)-2-fluorocyclopropyl]-1H-pyrazol-3-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-[5-[(1R,2R)-2-fluorocyclopropyl]-1H-pyrazol-3-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-[5-[(1R,2R)-2-fluorocyclopropyl]-1H-pyrazol-3-yl]pyrimidine-2,4-diamine is F[C@@H]1C[C@@H]1c1cc(Nc2ccnc(NCc3ccc4[nH]cnc4c3Cl)n2)n[nH]1.
What is the InChIKey of 2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-[5-[(1R,2R)-2-fluorocyclopropyl]-1H-pyrazol-3-yl]pyrimidine-2,4-diamine?
The InChIKey is DFHRQTOWXWIELT-WDEREUQCSA-N. The full InChI is InChI=1S/C18H16ClFN8/c19-16-9(1-2-12-17(16)24-8-23-12)7-22-18-21-4-3-14(26-18)25-15-6-13(27-28-15)10-5-11(10)20/h1-4,6,8,10-11H,5,7H2,(H,23,24)(H3,21,22,25,26,27,28)/t10-,11+/m0/s1.
What are the key properties of 2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-[5-[(1R,2R)-2-fluorocyclopropyl]-1H-pyrazol-3-yl]pyrimidine-2,4-diamine?
2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-[5-[(1R,2R)-2-fluorocyclopropyl]-1H-pyrazol-3-yl]pyrimidine-2,4-diamine has a molecular weight of 398.83 g/mol, XLogP of 3.91, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-[5-[(1R,2R)-2-fluorocyclopropyl]-1H-pyrazol-3-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 71528886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).