2-cyclobutylsulfanyl-4-(2-methyl-4-pyridinyl)-6-pyrimidin-5-ylthieno[2,3-b]pyridin-3-amine

C21H19N5S2 — CID 170737936

IUPAC2-cyclobutylsulfanyl-4-(2-methyl-4-pyridinyl)-6-pyrimidin-5-ylthieno[2,3-b]pyridin-3-amine
SMILESCc1cc(-c2cc(-c3cncnc3)nc3sc(SC4CCC4)c(N)c23)ccn1
InChIInChI=1S/C21H19N5S2/c1-12-7-13(5-6-25-12)16-8-17(14-9-23-11-24-10-14)26-20-18(16)19(22)21(28-20)27-15-3-2-4-15/h5-11,15H,2-4,22H2,1H3
InChIKeyQRPXFZIMEQDIGR-UHFFFAOYSA-N
MW405.55 g/mol
LogP5.35
Rot. Bonds4

About 2-cyclobutylsulfanyl-4-(2-methyl-4-pyridinyl)-6-pyrimidin-5-ylthieno[2,3-b]pyridin-3-amine

2-cyclobutylsulfanyl-4-(2-methyl-4-pyridinyl)-6-pyrimidin-5-ylthieno[2,3-b]pyridin-3-amine (PubChem CID 170737936) has the molecular formula C21H19N5S2 and a molecular weight of 405.55 g/mol. Its IUPAC name is 2-cyclobutylsulfanyl-4-(2-methyl-4-pyridinyl)-6-pyrimidin-5-ylthieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name2-cyclobutylsulfanyl-4-(2-methyl-4-pyridinyl)-6-pyrimidin-5-ylthieno[2,3-b]pyridin-3-amine
PubChem CID170737936
Molecular FormulaC21H19N5S2
Molecular Weight405.55 g/mol
Exact Mass405.11
IUPAC Name2-cyclobutylsulfanyl-4-(2-methyl-4-pyridinyl)-6-pyrimidin-5-ylthieno[2,3-b]pyridin-3-amine
SMILESCc1cc(-c2cc(-c3cncnc3)nc3sc(SC4CCC4)c(N)c23)ccn1
InChIInChI=1S/C21H19N5S2/c1-12-7-13(5-6-25-12)16-8-17(14-9-23-11-24-10-14)26-20-18(16)19(22)21(28-20)27-15-3-2-4-15/h5-11,15H,2-4,22H2,1H3
InChIKeyQRPXFZIMEQDIGR-UHFFFAOYSA-N
XLogP5.35
TPSA77.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.55
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-cyclobutylsulfanyl-4-(2-methyl-4-pyridinyl)-6-pyrimidin-5-ylthieno[2,3-b]pyridin-3-amine?
The IUPAC name of 2-cyclobutylsulfanyl-4-(2-methyl-4-pyridinyl)-6-pyrimidin-5-ylthieno[2,3-b]pyridin-3-amine (CID 170737936) is 2-cyclobutylsulfanyl-4-(2-methyl-4-pyridinyl)-6-pyrimidin-5-ylthieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 2-cyclobutylsulfanyl-4-(2-methyl-4-pyridinyl)-6-pyrimidin-5-ylthieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 2-cyclobutylsulfanyl-4-(2-methyl-4-pyridinyl)-6-pyrimidin-5-ylthieno[2,3-b]pyridin-3-amine is Cc1cc(-c2cc(-c3cncnc3)nc3sc(SC4CCC4)c(N)c23)ccn1.
What is the InChIKey of 2-cyclobutylsulfanyl-4-(2-methyl-4-pyridinyl)-6-pyrimidin-5-ylthieno[2,3-b]pyridin-3-amine?
The InChIKey is QRPXFZIMEQDIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5S2/c1-12-7-13(5-6-25-12)16-8-17(14-9-23-11-24-10-14)26-20-18(16)19(22)21(28-20)27-15-3-2-4-15/h5-11,15H,2-4,22H2,1H3.
What are the key properties of 2-cyclobutylsulfanyl-4-(2-methyl-4-pyridinyl)-6-pyrimidin-5-ylthieno[2,3-b]pyridin-3-amine?
2-cyclobutylsulfanyl-4-(2-methyl-4-pyridinyl)-6-pyrimidin-5-ylthieno[2,3-b]pyridin-3-amine has a molecular weight of 405.55 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutylsulfanyl-4-(2-methyl-4-pyridinyl)-6-pyrimidin-5-ylthieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 170737936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).