2-[1-(cyanomethyl)-3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

C20H18N10 — CID 87408447

IUPAC2-[1-(cyanomethyl)-3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCn1cc(-c2cc3nccn3c(-c3cnn(C4(CC#N)CN(CC#N)C4)c3)n2)cn1
InChIInChI=1S/C20H18N10/c1-27-11-15(9-24-27)17-8-18-23-5-7-29(18)19(26-17)16-10-25-30(12-16)20(2-3-21)13-28(14-20)6-4-22/h5,7-12H,2,6,13-14H2,1H3
InChIKeyIXDYSBQNTZFBQM-UHFFFAOYSA-N
MW398.43 g/mol
LogP1.44
Rot. Bonds5

About 2-[1-(cyanomethyl)-3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-(cyanomethyl)-3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 87408447) has the molecular formula C20H18N10 and a molecular weight of 398.43 g/mol. Its IUPAC name is 2-[1-(cyanomethyl)-3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(cyanomethyl)-3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID87408447
Molecular FormulaC20H18N10
Molecular Weight398.43 g/mol
Exact Mass398.17
IUPAC Name2-[1-(cyanomethyl)-3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCn1cc(-c2cc3nccn3c(-c3cnn(C4(CC#N)CN(CC#N)C4)c3)n2)cn1
InChIInChI=1S/C20H18N10/c1-27-11-15(9-24-27)17-8-18-23-5-7-29(18)19(26-17)16-10-25-30(12-16)20(2-3-21)13-28(14-20)6-4-22/h5,7-12H,2,6,13-14H2,1H3
InChIKeyIXDYSBQNTZFBQM-UHFFFAOYSA-N
XLogP1.44
TPSA116.65 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyanomethyl)-3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-(cyanomethyl)-3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 87408447) is 2-[1-(cyanomethyl)-3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(cyanomethyl)-3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(cyanomethyl)-3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is Cn1cc(-c2cc3nccn3c(-c3cnn(C4(CC#N)CN(CC#N)C4)c3)n2)cn1.
What is the InChIKey of 2-[1-(cyanomethyl)-3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is IXDYSBQNTZFBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N10/c1-27-11-15(9-24-27)17-8-18-23-5-7-29(18)19(26-17)16-10-25-30(12-16)20(2-3-21)13-28(14-20)6-4-22/h5,7-12H,2,6,13-14H2,1H3.
What are the key properties of 2-[1-(cyanomethyl)-3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-(cyanomethyl)-3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 398.43 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyanomethyl)-3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 87408447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).