(3S)-1-[4-[(6-aminopyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]piperidine-3-carbonitrile

C16H16N8S — CID 118178190

IUPAC(3S)-1-[4-[(6-aminopyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]piperidine-3-carbonitrile
SMILESN#C[C@H]1CCCN(c2nc3ccnc(Nc4cc(N)ncn4)c3s2)C1
InChIInChI=1S/C16H16N8S/c17-7-10-2-1-5-24(8-10)16-22-11-3-4-19-15(14(11)25-16)23-13-6-12(18)20-9-21-13/h3-4,6,9-10H,1-2,5,8H2,(H3,18,19,20,21,23)/t10-/m1/s1
InChIKeyFIYYARIOOVEZTG-SNVBAGLBSA-N
MW352.43 g/mol
LogP2.55
Rot. Bonds3

About (3S)-1-[4-[(6-aminopyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]piperidine-3-carbonitrile

(3S)-1-[4-[(6-aminopyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]piperidine-3-carbonitrile (PubChem CID 118178190) has the molecular formula C16H16N8S and a molecular weight of 352.43 g/mol. Its IUPAC name is (3S)-1-[4-[(6-aminopyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]piperidine-3-carbonitrile.

Molecular Properties

Compound Name(3S)-1-[4-[(6-aminopyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]piperidine-3-carbonitrile
PubChem CID118178190
Molecular FormulaC16H16N8S
Molecular Weight352.43 g/mol
Exact Mass352.12
IUPAC Name(3S)-1-[4-[(6-aminopyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]piperidine-3-carbonitrile
SMILESN#C[C@H]1CCCN(c2nc3ccnc(Nc4cc(N)ncn4)c3s2)C1
InChIInChI=1S/C16H16N8S/c17-7-10-2-1-5-24(8-10)16-22-11-3-4-19-15(14(11)25-16)23-13-6-12(18)20-9-21-13/h3-4,6,9-10H,1-2,5,8H2,(H3,18,19,20,21,23)/t10-/m1/s1
InChIKeyFIYYARIOOVEZTG-SNVBAGLBSA-N
XLogP2.55
TPSA116.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[(6-aminopyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]piperidine-3-carbonitrile?
The IUPAC name of (3S)-1-[4-[(6-aminopyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]piperidine-3-carbonitrile (CID 118178190) is (3S)-1-[4-[(6-aminopyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]piperidine-3-carbonitrile.
What is the SMILES notation for (3S)-1-[4-[(6-aminopyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]piperidine-3-carbonitrile?
The canonical SMILES for (3S)-1-[4-[(6-aminopyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]piperidine-3-carbonitrile is N#C[C@H]1CCCN(c2nc3ccnc(Nc4cc(N)ncn4)c3s2)C1.
What is the InChIKey of (3S)-1-[4-[(6-aminopyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]piperidine-3-carbonitrile?
The InChIKey is FIYYARIOOVEZTG-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H16N8S/c17-7-10-2-1-5-24(8-10)16-22-11-3-4-19-15(14(11)25-16)23-13-6-12(18)20-9-21-13/h3-4,6,9-10H,1-2,5,8H2,(H3,18,19,20,21,23)/t10-/m1/s1.
What are the key properties of (3S)-1-[4-[(6-aminopyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]piperidine-3-carbonitrile?
(3S)-1-[4-[(6-aminopyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]piperidine-3-carbonitrile has a molecular weight of 352.43 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[(6-aminopyrimidin-4-yl)amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]piperidine-3-carbonitrile is sourced from PubChem (CID 118178190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).