2-[(4-hydroxycyclohexyl)amino]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidine-4-carbaldehyde

C17H18N6O2S — CID 86662799

IUPAC2-[(4-hydroxycyclohexyl)amino]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidine-4-carbaldehyde
SMILESO=Cc1cc(Nc2nc3cccnc3s2)nc(NC2CCC(O)CC2)n1
InChIInChI=1S/C17H18N6O2S/c24-9-11-8-14(23-17-21-13-2-1-7-18-15(13)26-17)22-16(20-11)19-10-3-5-12(25)6-4-10/h1-2,7-10,12,25H,3-6H2,(H2,19,20,21,22,23)
InChIKeyZCCNCHUQISXPSW-UHFFFAOYSA-N
MW370.44 g/mol
LogP2.75
Rot. Bonds5

About 2-[(4-hydroxycyclohexyl)amino]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidine-4-carbaldehyde

2-[(4-hydroxycyclohexyl)amino]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidine-4-carbaldehyde (PubChem CID 86662799) has the molecular formula C17H18N6O2S and a molecular weight of 370.44 g/mol. Its IUPAC name is 2-[(4-hydroxycyclohexyl)amino]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name2-[(4-hydroxycyclohexyl)amino]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidine-4-carbaldehyde
PubChem CID86662799
Molecular FormulaC17H18N6O2S
Molecular Weight370.44 g/mol
Exact Mass370.12
IUPAC Name2-[(4-hydroxycyclohexyl)amino]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidine-4-carbaldehyde
SMILESO=Cc1cc(Nc2nc3cccnc3s2)nc(NC2CCC(O)CC2)n1
InChIInChI=1S/C17H18N6O2S/c24-9-11-8-14(23-17-21-13-2-1-7-18-15(13)26-17)22-16(20-11)19-10-3-5-12(25)6-4-10/h1-2,7-10,12,25H,3-6H2,(H2,19,20,21,22,23)
InChIKeyZCCNCHUQISXPSW-UHFFFAOYSA-N
XLogP2.75
TPSA112.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxycyclohexyl)amino]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidine-4-carbaldehyde?
The IUPAC name of 2-[(4-hydroxycyclohexyl)amino]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidine-4-carbaldehyde (CID 86662799) is 2-[(4-hydroxycyclohexyl)amino]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidine-4-carbaldehyde.
What is the SMILES notation for 2-[(4-hydroxycyclohexyl)amino]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidine-4-carbaldehyde?
The canonical SMILES for 2-[(4-hydroxycyclohexyl)amino]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidine-4-carbaldehyde is O=Cc1cc(Nc2nc3cccnc3s2)nc(NC2CCC(O)CC2)n1.
What is the InChIKey of 2-[(4-hydroxycyclohexyl)amino]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidine-4-carbaldehyde?
The InChIKey is ZCCNCHUQISXPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2S/c24-9-11-8-14(23-17-21-13-2-1-7-18-15(13)26-17)22-16(20-11)19-10-3-5-12(25)6-4-10/h1-2,7-10,12,25H,3-6H2,(H2,19,20,21,22,23).
What are the key properties of 2-[(4-hydroxycyclohexyl)amino]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidine-4-carbaldehyde?
2-[(4-hydroxycyclohexyl)amino]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidine-4-carbaldehyde has a molecular weight of 370.44 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxycyclohexyl)amino]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidine-4-carbaldehyde is sourced from PubChem (CID 86662799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).