[2-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-1,3-oxazol-5-yl] carbamate

C19H17N7O3 — CID 118035883

IUPAC[2-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-1,3-oxazol-5-yl] carbamate
SMILESN#Cc1cc(-c2ccnc(Nc3ncc(OC(N)=O)o3)n2)ccc1N1CCCC1
InChIInChI=1S/C19H17N7O3/c20-10-13-9-12(3-4-15(13)26-7-1-2-8-26)14-5-6-22-18(24-14)25-19-23-11-16(29-19)28-17(21)27/h3-6,9,11H,1-2,7-8H2,(H2,21,27)(H,22,23,24,25)
InChIKeyJWUAYJOCTSTHHR-UHFFFAOYSA-N
MW391.39 g/mol
LogP2.80
Rot. Bonds5

About [2-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-1,3-oxazol-5-yl] carbamate

[2-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-1,3-oxazol-5-yl] carbamate (PubChem CID 118035883) has the molecular formula C19H17N7O3 and a molecular weight of 391.39 g/mol. Its IUPAC name is [2-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-1,3-oxazol-5-yl] carbamate.

Molecular Properties

Compound Name[2-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-1,3-oxazol-5-yl] carbamate
PubChem CID118035883
Molecular FormulaC19H17N7O3
Molecular Weight391.39 g/mol
Exact Mass391.14
IUPAC Name[2-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-1,3-oxazol-5-yl] carbamate
SMILESN#Cc1cc(-c2ccnc(Nc3ncc(OC(N)=O)o3)n2)ccc1N1CCCC1
InChIInChI=1S/C19H17N7O3/c20-10-13-9-12(3-4-15(13)26-7-1-2-8-26)14-5-6-22-18(24-14)25-19-23-11-16(29-19)28-17(21)27/h3-6,9,11H,1-2,7-8H2,(H2,21,27)(H,22,23,24,25)
InChIKeyJWUAYJOCTSTHHR-UHFFFAOYSA-N
XLogP2.80
TPSA143.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-1,3-oxazol-5-yl] carbamate?
The IUPAC name of [2-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-1,3-oxazol-5-yl] carbamate (CID 118035883) is [2-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-1,3-oxazol-5-yl] carbamate.
What is the SMILES notation for [2-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-1,3-oxazol-5-yl] carbamate?
The canonical SMILES for [2-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-1,3-oxazol-5-yl] carbamate is N#Cc1cc(-c2ccnc(Nc3ncc(OC(N)=O)o3)n2)ccc1N1CCCC1.
What is the InChIKey of [2-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-1,3-oxazol-5-yl] carbamate?
The InChIKey is JWUAYJOCTSTHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O3/c20-10-13-9-12(3-4-15(13)26-7-1-2-8-26)14-5-6-22-18(24-14)25-19-23-11-16(29-19)28-17(21)27/h3-6,9,11H,1-2,7-8H2,(H2,21,27)(H,22,23,24,25).
What are the key properties of [2-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-1,3-oxazol-5-yl] carbamate?
[2-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-1,3-oxazol-5-yl] carbamate has a molecular weight of 391.39 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-1,3-oxazol-5-yl] carbamate is sourced from PubChem (CID 118035883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).