2-[3-[2-[(7-amino-3-chloro-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]-2-methylpropan-1-ol

C17H21ClN8O — CID 168771113

IUPAC2-[3-[2-[(7-amino-3-chloro-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]-2-methylpropan-1-ol
SMILES[C-]#[N+]c1c(NCCc2ccn(C(C)(C)CO)n2)nc2c(Cl)c(C)nn2c1N
InChIInChI=1S/C17H21ClN8O/c1-10-12(18)16-22-15(13(20-4)14(19)26(16)23-10)21-7-5-11-6-8-25(24-11)17(2,3)9-27/h6,8,27H,5,7,9,19H2,1-3H3,(H,21,22)
InChIKeyXMKTUEMUVISAGE-UHFFFAOYSA-N
MW388.86 g/mol
LogP2.40
Rot. Bonds6

About 2-[3-[2-[(7-amino-3-chloro-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]-2-methylpropan-1-ol

2-[3-[2-[(7-amino-3-chloro-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]-2-methylpropan-1-ol (PubChem CID 168771113) has the molecular formula C17H21ClN8O and a molecular weight of 388.86 g/mol. Its IUPAC name is 2-[3-[2-[(7-amino-3-chloro-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[3-[2-[(7-amino-3-chloro-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]-2-methylpropan-1-ol
PubChem CID168771113
Molecular FormulaC17H21ClN8O
Molecular Weight388.86 g/mol
Exact Mass388.15
IUPAC Name2-[3-[2-[(7-amino-3-chloro-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]-2-methylpropan-1-ol
SMILES[C-]#[N+]c1c(NCCc2ccn(C(C)(C)CO)n2)nc2c(Cl)c(C)nn2c1N
InChIInChI=1S/C17H21ClN8O/c1-10-12(18)16-22-15(13(20-4)14(19)26(16)23-10)21-7-5-11-6-8-25(24-11)17(2,3)9-27/h6,8,27H,5,7,9,19H2,1-3H3,(H,21,22)
InChIKeyXMKTUEMUVISAGE-UHFFFAOYSA-N
XLogP2.40
TPSA110.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(7-amino-3-chloro-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]-2-methylpropan-1-ol?
The IUPAC name of 2-[3-[2-[(7-amino-3-chloro-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]-2-methylpropan-1-ol (CID 168771113) is 2-[3-[2-[(7-amino-3-chloro-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[3-[2-[(7-amino-3-chloro-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]-2-methylpropan-1-ol?
The canonical SMILES for 2-[3-[2-[(7-amino-3-chloro-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]-2-methylpropan-1-ol is [C-]#[N+]c1c(NCCc2ccn(C(C)(C)CO)n2)nc2c(Cl)c(C)nn2c1N.
What is the InChIKey of 2-[3-[2-[(7-amino-3-chloro-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]-2-methylpropan-1-ol?
The InChIKey is XMKTUEMUVISAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN8O/c1-10-12(18)16-22-15(13(20-4)14(19)26(16)23-10)21-7-5-11-6-8-25(24-11)17(2,3)9-27/h6,8,27H,5,7,9,19H2,1-3H3,(H,21,22).
What are the key properties of 2-[3-[2-[(7-amino-3-chloro-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]-2-methylpropan-1-ol?
2-[3-[2-[(7-amino-3-chloro-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]-2-methylpropan-1-ol has a molecular weight of 388.86 g/mol, XLogP of 2.40, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(7-amino-3-chloro-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]-2-methylpropan-1-ol is sourced from PubChem (CID 168771113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).