2-(cyclohexylmethylamino)-8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfanyl]propyl]pyrido[2,3-d]pyrimidin-7-one

C22H29N7OS — CID 164925666

IUPAC2-(cyclohexylmethylamino)-8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfanyl]propyl]pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1ccc2cnc(NCC3CCCCC3)nc2n1CCCSn1cnc(C2CC2)n1
InChIInChI=1S/C22H29N7OS/c30-19-10-9-18-14-24-22(23-13-16-5-2-1-3-6-16)26-21(18)28(19)11-4-12-31-29-15-25-20(27-29)17-7-8-17/h9-10,14-17H,1-8,11-13H2,(H,23,24,26)
InChIKeyOXODSWWNWCTHNJ-UHFFFAOYSA-N
MW439.59 g/mol
LogP3.84
Rot. Bonds9

About 2-(cyclohexylmethylamino)-8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfanyl]propyl]pyrido[2,3-d]pyrimidin-7-one

2-(cyclohexylmethylamino)-8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfanyl]propyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 164925666) has the molecular formula C22H29N7OS and a molecular weight of 439.59 g/mol. Its IUPAC name is 2-(cyclohexylmethylamino)-8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfanyl]propyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(cyclohexylmethylamino)-8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfanyl]propyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID164925666
Molecular FormulaC22H29N7OS
Molecular Weight439.59 g/mol
Exact Mass439.22
IUPAC Name2-(cyclohexylmethylamino)-8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfanyl]propyl]pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1ccc2cnc(NCC3CCCCC3)nc2n1CCCSn1cnc(C2CC2)n1
InChIInChI=1S/C22H29N7OS/c30-19-10-9-18-14-24-22(23-13-16-5-2-1-3-6-16)26-21(18)28(19)11-4-12-31-29-15-25-20(27-29)17-7-8-17/h9-10,14-17H,1-8,11-13H2,(H,23,24,26)
InChIKeyOXODSWWNWCTHNJ-UHFFFAOYSA-N
XLogP3.84
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethylamino)-8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfanyl]propyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-(cyclohexylmethylamino)-8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfanyl]propyl]pyrido[2,3-d]pyrimidin-7-one (CID 164925666) is 2-(cyclohexylmethylamino)-8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfanyl]propyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-(cyclohexylmethylamino)-8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfanyl]propyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-(cyclohexylmethylamino)-8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfanyl]propyl]pyrido[2,3-d]pyrimidin-7-one is O=c1ccc2cnc(NCC3CCCCC3)nc2n1CCCSn1cnc(C2CC2)n1.
What is the InChIKey of 2-(cyclohexylmethylamino)-8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfanyl]propyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is OXODSWWNWCTHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7OS/c30-19-10-9-18-14-24-22(23-13-16-5-2-1-3-6-16)26-21(18)28(19)11-4-12-31-29-15-25-20(27-29)17-7-8-17/h9-10,14-17H,1-8,11-13H2,(H,23,24,26).
What are the key properties of 2-(cyclohexylmethylamino)-8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfanyl]propyl]pyrido[2,3-d]pyrimidin-7-one?
2-(cyclohexylmethylamino)-8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfanyl]propyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 439.59 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethylamino)-8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfanyl]propyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 164925666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).