2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-(2-hydroxyacetyl)azetidin-3-yl]acetonitrile

C16H13ClN6O2S — CID 90296851

IUPAC2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-(2-hydroxyacetyl)azetidin-3-yl]acetonitrile
SMILESN#CCC1(n2cc(-c3nc(Cl)nc4ccsc34)cn2)CN(C(=O)CO)C1
InChIInChI=1S/C16H13ClN6O2S/c17-15-20-11-1-4-26-14(11)13(21-15)10-5-19-23(6-10)16(2-3-18)8-22(9-16)12(25)7-24/h1,4-6,24H,2,7-9H2
InChIKeyFVCYHTDYNICQDG-UHFFFAOYSA-N
MW388.84 g/mol
LogP1.65
Rot. Bonds4

About 2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-(2-hydroxyacetyl)azetidin-3-yl]acetonitrile

2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-(2-hydroxyacetyl)azetidin-3-yl]acetonitrile (PubChem CID 90296851) has the molecular formula C16H13ClN6O2S and a molecular weight of 388.84 g/mol. Its IUPAC name is 2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-(2-hydroxyacetyl)azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-(2-hydroxyacetyl)azetidin-3-yl]acetonitrile
PubChem CID90296851
Molecular FormulaC16H13ClN6O2S
Molecular Weight388.84 g/mol
Exact Mass388.05
IUPAC Name2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-(2-hydroxyacetyl)azetidin-3-yl]acetonitrile
SMILESN#CCC1(n2cc(-c3nc(Cl)nc4ccsc34)cn2)CN(C(=O)CO)C1
InChIInChI=1S/C16H13ClN6O2S/c17-15-20-11-1-4-26-14(11)13(21-15)10-5-19-23(6-10)16(2-3-18)8-22(9-16)12(25)7-24/h1,4-6,24H,2,7-9H2
InChIKeyFVCYHTDYNICQDG-UHFFFAOYSA-N
XLogP1.65
TPSA107.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.84
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-(2-hydroxyacetyl)azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-(2-hydroxyacetyl)azetidin-3-yl]acetonitrile (CID 90296851) is 2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-(2-hydroxyacetyl)azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-(2-hydroxyacetyl)azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-(2-hydroxyacetyl)azetidin-3-yl]acetonitrile is N#CCC1(n2cc(-c3nc(Cl)nc4ccsc34)cn2)CN(C(=O)CO)C1.
What is the InChIKey of 2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-(2-hydroxyacetyl)azetidin-3-yl]acetonitrile?
The InChIKey is FVCYHTDYNICQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN6O2S/c17-15-20-11-1-4-26-14(11)13(21-15)10-5-19-23(6-10)16(2-3-18)8-22(9-16)12(25)7-24/h1,4-6,24H,2,7-9H2.
What are the key properties of 2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-(2-hydroxyacetyl)azetidin-3-yl]acetonitrile?
2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-(2-hydroxyacetyl)azetidin-3-yl]acetonitrile has a molecular weight of 388.84 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-(2-hydroxyacetyl)azetidin-3-yl]acetonitrile is sourced from PubChem (CID 90296851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).