1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-ol;3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-ol

C38H34N10O2 — CID 160943879

IUPAC1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-ol;3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-ol
SMILESC[C@H](Nc1nccc(-n2cnc3cc(O)ccc32)n1)c1ccccc1.C[C@H](Nc1nccc(-n2cnc3ccc(O)cc32)n1)c1ccccc1
InChIInChI=1S/2C19H17N5O/c1-13(14-5-3-2-4-6-14)22-19-20-10-9-18(23-19)24-12-21-16-11-15(25)7-8-17(16)24;1-13(14-5-3-2-4-6-14)22-19-20-10-9-18(23-19)24-12-21-16-8-7-15(25)11-17(16)24/h2*2-13,25H,1H3,(H,20,22,23)/t2*13-/m00/s1
InChIKeySUVYNLUARPEVLH-CHNGVTQJSA-N
MW662.76 g/mol
LogP7.39
Rot. Bonds8

About 1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-ol;3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-ol

1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-ol;3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-ol (PubChem CID 160943879) has the molecular formula C38H34N10O2 and a molecular weight of 662.76 g/mol. Its IUPAC name is 1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-ol;3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-ol.

Molecular Properties

Compound Name1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-ol;3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-ol
PubChem CID160943879
Molecular FormulaC38H34N10O2
Molecular Weight662.76 g/mol
Exact Mass662.29
IUPAC Name1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-ol;3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-ol
SMILESC[C@H](Nc1nccc(-n2cnc3cc(O)ccc32)n1)c1ccccc1.C[C@H](Nc1nccc(-n2cnc3ccc(O)cc32)n1)c1ccccc1
InChIInChI=1S/2C19H17N5O/c1-13(14-5-3-2-4-6-14)22-19-20-10-9-18(23-19)24-12-21-16-11-15(25)7-8-17(16)24;1-13(14-5-3-2-4-6-14)22-19-20-10-9-18(23-19)24-12-21-16-8-7-15(25)11-17(16)24/h2*2-13,25H,1H3,(H,20,22,23)/t2*13-/m00/s1
InChIKeySUVYNLUARPEVLH-CHNGVTQJSA-N
XLogP7.39
TPSA151.72 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500662.76
LogP ≤ 57.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-ol;3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-ol with MolForge

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Related Compounds

Cyclopropyl[(3r)-3-({4-[6-Hydroxy-2-(Naphthalen-2-Yl)-1h-Benzimidazol-1-Yl]pyrimidin-2-Yl}amino)piperidin-1-Yl]methanone
CID 71584212
3-((5-((4-aminopiperidin-1-yl)methyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl)amino)-5-(2-isopropyl-2H-tetrazol-5-yl)phenol
CID 118009188
3-Benzyl-2-piperazin-1-ylbenzimidazol-5-ol
CID 10357932
1-Benzyl-2-piperazin-1-ylbenzimidazol-5-ol
CID 10804748
3-[[9-Cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]purin-8-yl]amino]phenol
CID 54761308
3-{[2-(1H-Benzimidazol-1-YL)-6-{[2-(diethylamino)ethyl]amino}pyrimidin-4-YL]amino}-4-methylphenol
CID 9547983
3-(1-(2-methylpyrimidin-4-yl)-1H-benzo[d]imidazol-2-ylamino)phenol
CID 46893484
N2-(4-amino-cyclohexyl)-9-cyclopentyl-N6-[6-(2-hydroxy-phenyl)-pyridin-3-ylmethyl]-9H-purine-2,6-diamine
CID 136219283
2,6-Difluoro-4-[[9-(3-hydroxyphenyl)purin-2-yl]amino]phenol
CID 164615266
4-[3-(3-Methylanilino)-2-imidazo[1,2-a]pyrimidinyl]phenol
CID 7338267
4-[3-(Cyclohexylamino)imidazo[1,2-a]pyrimidin-2-yl]phenol
CID 25148037
3-(6-amino-2-(1H-benzo[d]imidazol-1-yl)pyrimidin-4-ylamino)-4-methylphenol
CID 44419942

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-ol;3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-ol?
The IUPAC name of 1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-ol;3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-ol (CID 160943879) is 1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-ol;3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-ol.
What is the SMILES notation for 1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-ol;3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-ol?
The canonical SMILES for 1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-ol;3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-ol is C[C@H](Nc1nccc(-n2cnc3cc(O)ccc32)n1)c1ccccc1.C[C@H](Nc1nccc(-n2cnc3ccc(O)cc32)n1)c1ccccc1.
What is the InChIKey of 1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-ol;3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-ol?
The InChIKey is SUVYNLUARPEVLH-CHNGVTQJSA-N. The full InChI is InChI=1S/2C19H17N5O/c1-13(14-5-3-2-4-6-14)22-19-20-10-9-18(23-19)24-12-21-16-11-15(25)7-8-17(16)24;1-13(14-5-3-2-4-6-14)22-19-20-10-9-18(23-19)24-12-21-16-8-7-15(25)11-17(16)24/h2*2-13,25H,1H3,(H,20,22,23)/t2*13-/m00/s1.
What are the key properties of 1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-ol;3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-ol?
1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-ol;3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-ol has a molecular weight of 662.76 g/mol, XLogP of 7.39, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-ol;3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-ol is sourced from PubChem (CID 160943879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).