2-(1,3-benzothiazol-2-ylamino)-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile

C20H16N6OS — CID 155458382

IUPAC2-(1,3-benzothiazol-2-ylamino)-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESN#Cc1cc2cnc(Nc3nc4ccccc4s3)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C20H16N6OS/c21-10-12-9-13-11-22-19(25-20-23-15-7-3-4-8-16(15)28-20)24-17(13)26(18(12)27)14-5-1-2-6-14/h3-4,7-9,11,14H,1-2,5-6H2,(H,22,23,24,25)
InChIKeyFXYPDMXHXDMCIW-UHFFFAOYSA-N
MW388.46 g/mol
LogP4.13
Rot. Bonds3

About 2-(1,3-benzothiazol-2-ylamino)-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile

2-(1,3-benzothiazol-2-ylamino)-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 155458382) has the molecular formula C20H16N6OS and a molecular weight of 388.46 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylamino)-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylamino)-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
PubChem CID155458382
Molecular FormulaC20H16N6OS
Molecular Weight388.46 g/mol
Exact Mass388.11
IUPAC Name2-(1,3-benzothiazol-2-ylamino)-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESN#Cc1cc2cnc(Nc3nc4ccccc4s3)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C20H16N6OS/c21-10-12-9-13-11-22-19(25-20-23-15-7-3-4-8-16(15)28-20)24-17(13)26(18(12)27)14-5-1-2-6-14/h3-4,7-9,11,14H,1-2,5-6H2,(H,22,23,24,25)
InChIKeyFXYPDMXHXDMCIW-UHFFFAOYSA-N
XLogP4.13
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile (CID 155458382) is 2-(1,3-benzothiazol-2-ylamino)-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylamino)-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylamino)-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile is N#Cc1cc2cnc(Nc3nc4ccccc4s3)nc2n(C2CCCC2)c1=O.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylamino)-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is FXYPDMXHXDMCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6OS/c21-10-12-9-13-11-22-19(25-20-23-15-7-3-4-8-16(15)28-20)24-17(13)26(18(12)27)14-5-1-2-6-14/h3-4,7-9,11,14H,1-2,5-6H2,(H,22,23,24,25).
What are the key properties of 2-(1,3-benzothiazol-2-ylamino)-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?
2-(1,3-benzothiazol-2-ylamino)-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 388.46 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylamino)-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 155458382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).