2-[3-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-quinolin-2-ylimidazol-4-yl]acetonitrile

C23H21N7O — CID 135389196

IUPAC2-[3-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-quinolin-2-ylimidazol-4-yl]acetonitrile
SMILESN#CCc1cnc(-c2ccc3ccccc3n2)n1-c1ccnc(NC2CCOCC2)n1
InChIInChI=1S/C23H21N7O/c24-11-7-18-15-26-22(20-6-5-16-3-1-2-4-19(16)28-20)30(18)21-8-12-25-23(29-21)27-17-9-13-31-14-10-17/h1-6,8,12,15,17H,7,9-10,13-14H2,(H,25,27,29)
InChIKeyGHWROBLEMLUTAG-UHFFFAOYSA-N
MW411.47 g/mol
LogP3.53
Rot. Bonds5

About 2-[3-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-quinolin-2-ylimidazol-4-yl]acetonitrile

2-[3-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-quinolin-2-ylimidazol-4-yl]acetonitrile (PubChem CID 135389196) has the molecular formula C23H21N7O and a molecular weight of 411.47 g/mol. Its IUPAC name is 2-[3-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-quinolin-2-ylimidazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-quinolin-2-ylimidazol-4-yl]acetonitrile
PubChem CID135389196
Molecular FormulaC23H21N7O
Molecular Weight411.47 g/mol
Exact Mass411.18
IUPAC Name2-[3-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-quinolin-2-ylimidazol-4-yl]acetonitrile
SMILESN#CCc1cnc(-c2ccc3ccccc3n2)n1-c1ccnc(NC2CCOCC2)n1
InChIInChI=1S/C23H21N7O/c24-11-7-18-15-26-22(20-6-5-16-3-1-2-4-19(16)28-20)30(18)21-8-12-25-23(29-21)27-17-9-13-31-14-10-17/h1-6,8,12,15,17H,7,9-10,13-14H2,(H,25,27,29)
InChIKeyGHWROBLEMLUTAG-UHFFFAOYSA-N
XLogP3.53
TPSA101.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-quinolin-2-ylimidazol-4-yl]acetonitrile?
The IUPAC name of 2-[3-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-quinolin-2-ylimidazol-4-yl]acetonitrile (CID 135389196) is 2-[3-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-quinolin-2-ylimidazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[3-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-quinolin-2-ylimidazol-4-yl]acetonitrile?
The canonical SMILES for 2-[3-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-quinolin-2-ylimidazol-4-yl]acetonitrile is N#CCc1cnc(-c2ccc3ccccc3n2)n1-c1ccnc(NC2CCOCC2)n1.
What is the InChIKey of 2-[3-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-quinolin-2-ylimidazol-4-yl]acetonitrile?
The InChIKey is GHWROBLEMLUTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O/c24-11-7-18-15-26-22(20-6-5-16-3-1-2-4-19(16)28-20)30(18)21-8-12-25-23(29-21)27-17-9-13-31-14-10-17/h1-6,8,12,15,17H,7,9-10,13-14H2,(H,25,27,29).
What are the key properties of 2-[3-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-quinolin-2-ylimidazol-4-yl]acetonitrile?
2-[3-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-quinolin-2-ylimidazol-4-yl]acetonitrile has a molecular weight of 411.47 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-quinolin-2-ylimidazol-4-yl]acetonitrile is sourced from PubChem (CID 135389196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).