[(1R,2S)-2-[[3-bromo-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol

C22H26BrN7O — CID 25234999

IUPAC[(1R,2S)-2-[[3-bromo-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol
SMILESCn1cnc2cc(CNc3cc(N[C@H]4CCCC[C@H]4CO)nc4c(Br)cnn34)ccc21
InChIInChI=1S/C22H26BrN7O/c1-29-13-25-18-8-14(6-7-19(18)29)10-24-21-9-20(28-22-16(23)11-26-30(21)22)27-17-5-3-2-4-15(17)12-31/h6-9,11,13,15,17,24,31H,2-5,10,12H2,1H3,(H,27,28)/t15-,17-/m0/s1
InChIKeyVODORMMUNAQAKO-RDJZCZTQSA-N
MW484.40 g/mol
LogP3.95
Rot. Bonds6

About [(1R,2S)-2-[[3-bromo-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol

[(1R,2S)-2-[[3-bromo-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol (PubChem CID 25234999) has the molecular formula C22H26BrN7O and a molecular weight of 484.40 g/mol. Its IUPAC name is [(1R,2S)-2-[[3-bromo-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol.

Molecular Properties

Compound Name[(1R,2S)-2-[[3-bromo-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol
PubChem CID25234999
Molecular FormulaC22H26BrN7O
Molecular Weight484.40 g/mol
Exact Mass483.14
IUPAC Name[(1R,2S)-2-[[3-bromo-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol
SMILESCn1cnc2cc(CNc3cc(N[C@H]4CCCC[C@H]4CO)nc4c(Br)cnn34)ccc21
InChIInChI=1S/C22H26BrN7O/c1-29-13-25-18-8-14(6-7-19(18)29)10-24-21-9-20(28-22-16(23)11-26-30(21)22)27-17-5-3-2-4-15(17)12-31/h6-9,11,13,15,17,24,31H,2-5,10,12H2,1H3,(H,27,28)/t15-,17-/m0/s1
InChIKeyVODORMMUNAQAKO-RDJZCZTQSA-N
XLogP3.95
TPSA92.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.40
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[[3-bromo-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol?
The IUPAC name of [(1R,2S)-2-[[3-bromo-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol (CID 25234999) is [(1R,2S)-2-[[3-bromo-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol.
What is the SMILES notation for [(1R,2S)-2-[[3-bromo-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol?
The canonical SMILES for [(1R,2S)-2-[[3-bromo-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol is Cn1cnc2cc(CNc3cc(N[C@H]4CCCC[C@H]4CO)nc4c(Br)cnn34)ccc21.
What is the InChIKey of [(1R,2S)-2-[[3-bromo-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol?
The InChIKey is VODORMMUNAQAKO-RDJZCZTQSA-N. The full InChI is InChI=1S/C22H26BrN7O/c1-29-13-25-18-8-14(6-7-19(18)29)10-24-21-9-20(28-22-16(23)11-26-30(21)22)27-17-5-3-2-4-15(17)12-31/h6-9,11,13,15,17,24,31H,2-5,10,12H2,1H3,(H,27,28)/t15-,17-/m0/s1.
What are the key properties of [(1R,2S)-2-[[3-bromo-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol?
[(1R,2S)-2-[[3-bromo-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol has a molecular weight of 484.40 g/mol, XLogP of 3.95, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-[[3-bromo-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol is sourced from PubChem (CID 25234999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).