[(1S,2R)-2-[[3-bromo-7-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]cyclopentyl]methanol

C21H28BrN5O — CID 90047972

IUPAC[(1S,2R)-2-[[3-bromo-7-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]cyclopentyl]methanol
SMILESC=C/C(=C\C=C/C)CNc1cc(N(C)[C@@H]2CCC[C@@H]2CO)nc2c(Br)cnn12
InChIInChI=1S/C21H28BrN5O/c1-4-6-8-15(5-2)12-23-19-11-20(25-21-17(22)13-24-27(19)21)26(3)18-10-7-9-16(18)14-28/h4-6,8,11,13,16,18,23,28H,2,7,9-10,12,14H2,1,3H3/b6-4-,15-8+/t16-,18-/m1/s1
InChIKeySLLUHMJSQXKGGS-KMOBWVRYSA-N
MW446.39 g/mol
LogP4.19
Rot. Bonds8

About [(1S,2R)-2-[[3-bromo-7-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]cyclopentyl]methanol

[(1S,2R)-2-[[3-bromo-7-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]cyclopentyl]methanol (PubChem CID 90047972) has the molecular formula C21H28BrN5O and a molecular weight of 446.39 g/mol. Its IUPAC name is [(1S,2R)-2-[[3-bromo-7-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]cyclopentyl]methanol.

Molecular Properties

Compound Name[(1S,2R)-2-[[3-bromo-7-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]cyclopentyl]methanol
PubChem CID90047972
Molecular FormulaC21H28BrN5O
Molecular Weight446.39 g/mol
Exact Mass445.15
IUPAC Name[(1S,2R)-2-[[3-bromo-7-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]cyclopentyl]methanol
SMILESC=C/C(=C\C=C/C)CNc1cc(N(C)[C@@H]2CCC[C@@H]2CO)nc2c(Br)cnn12
InChIInChI=1S/C21H28BrN5O/c1-4-6-8-15(5-2)12-23-19-11-20(25-21-17(22)13-24-27(19)21)26(3)18-10-7-9-16(18)14-28/h4-6,8,11,13,16,18,23,28H,2,7,9-10,12,14H2,1,3H3/b6-4-,15-8+/t16-,18-/m1/s1
InChIKeySLLUHMJSQXKGGS-KMOBWVRYSA-N
XLogP4.19
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(1S,2R)-2-[[3-bromo-7-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]cyclopentyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[[3-bromo-7-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]cyclopentyl]methanol?
The IUPAC name of [(1S,2R)-2-[[3-bromo-7-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]cyclopentyl]methanol (CID 90047972) is [(1S,2R)-2-[[3-bromo-7-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]cyclopentyl]methanol.
What is the SMILES notation for [(1S,2R)-2-[[3-bromo-7-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]cyclopentyl]methanol?
The canonical SMILES for [(1S,2R)-2-[[3-bromo-7-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]cyclopentyl]methanol is C=C/C(=C\C=C/C)CNc1cc(N(C)[C@@H]2CCC[C@@H]2CO)nc2c(Br)cnn12.
What is the InChIKey of [(1S,2R)-2-[[3-bromo-7-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]cyclopentyl]methanol?
The InChIKey is SLLUHMJSQXKGGS-KMOBWVRYSA-N. The full InChI is InChI=1S/C21H28BrN5O/c1-4-6-8-15(5-2)12-23-19-11-20(25-21-17(22)13-24-27(19)21)26(3)18-10-7-9-16(18)14-28/h4-6,8,11,13,16,18,23,28H,2,7,9-10,12,14H2,1,3H3/b6-4-,15-8+/t16-,18-/m1/s1.
What are the key properties of [(1S,2R)-2-[[3-bromo-7-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]cyclopentyl]methanol?
[(1S,2R)-2-[[3-bromo-7-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]cyclopentyl]methanol has a molecular weight of 446.39 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-[[3-bromo-7-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]cyclopentyl]methanol is sourced from PubChem (CID 90047972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).