3-cyclopentyl-2-methyl-N-[5-(4-piperazin-1-ylpiperidin-1-yl)pyrazin-2-yl]thieno[2,3-c]pyridin-5-amine;N-methylformamide

C28H40N8OS — CID 145343351

IUPAC3-cyclopentyl-2-methyl-N-[5-(4-piperazin-1-ylpiperidin-1-yl)pyrazin-2-yl]thieno[2,3-c]pyridin-5-amine;N-methylformamide
SMILESCNC=O.Cc1sc2cnc(Nc3cnc(N4CCC(N5CCNCC5)CC4)cn3)cc2c1C1CCCC1
InChIInChI=1S/C26H35N7S.C2H5NO/c1-18-26(19-4-2-3-5-19)21-14-23(28-15-22(21)34-18)31-24-16-30-25(17-29-24)33-10-6-20(7-11-33)32-12-8-27-9-13-32;1-3-2-4/h14-17,19-20,27H,2-13H2,1H3,(H,28,29,31);2H,1H3,(H,3,4)
InChIKeyXJMLYQSTLXFETK-UHFFFAOYSA-N
MW536.75 g/mol
LogP4.03
Rot. Bonds6

About 3-cyclopentyl-2-methyl-N-[5-(4-piperazin-1-ylpiperidin-1-yl)pyrazin-2-yl]thieno[2,3-c]pyridin-5-amine;N-methylformamide

3-cyclopentyl-2-methyl-N-[5-(4-piperazin-1-ylpiperidin-1-yl)pyrazin-2-yl]thieno[2,3-c]pyridin-5-amine;N-methylformamide (PubChem CID 145343351) has the molecular formula C28H40N8OS and a molecular weight of 536.75 g/mol. Its IUPAC name is 3-cyclopentyl-2-methyl-N-[5-(4-piperazin-1-ylpiperidin-1-yl)pyrazin-2-yl]thieno[2,3-c]pyridin-5-amine;N-methylformamide.

Molecular Properties

Compound Name3-cyclopentyl-2-methyl-N-[5-(4-piperazin-1-ylpiperidin-1-yl)pyrazin-2-yl]thieno[2,3-c]pyridin-5-amine;N-methylformamide
PubChem CID145343351
Molecular FormulaC28H40N8OS
Molecular Weight536.75 g/mol
Exact Mass536.30
IUPAC Name3-cyclopentyl-2-methyl-N-[5-(4-piperazin-1-ylpiperidin-1-yl)pyrazin-2-yl]thieno[2,3-c]pyridin-5-amine;N-methylformamide
SMILESCNC=O.Cc1sc2cnc(Nc3cnc(N4CCC(N5CCNCC5)CC4)cn3)cc2c1C1CCCC1
InChIInChI=1S/C26H35N7S.C2H5NO/c1-18-26(19-4-2-3-5-19)21-14-23(28-15-22(21)34-18)31-24-16-30-25(17-29-24)33-10-6-20(7-11-33)32-12-8-27-9-13-32;1-3-2-4/h14-17,19-20,27H,2-13H2,1H3,(H,28,29,31);2H,1H3,(H,3,4)
InChIKeyXJMLYQSTLXFETK-UHFFFAOYSA-N
XLogP4.03
TPSA98.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.75
LogP ≤ 54.03
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 3-cyclopentyl-2-methyl-N-[5-(4-piperazin-1-ylpiperidin-1-yl)pyrazin-2-yl]thieno[2,3-c]pyridin-5-amine;N-methylformamide?
The IUPAC name of 3-cyclopentyl-2-methyl-N-[5-(4-piperazin-1-ylpiperidin-1-yl)pyrazin-2-yl]thieno[2,3-c]pyridin-5-amine;N-methylformamide (CID 145343351) is 3-cyclopentyl-2-methyl-N-[5-(4-piperazin-1-ylpiperidin-1-yl)pyrazin-2-yl]thieno[2,3-c]pyridin-5-amine;N-methylformamide.
What is the SMILES notation for 3-cyclopentyl-2-methyl-N-[5-(4-piperazin-1-ylpiperidin-1-yl)pyrazin-2-yl]thieno[2,3-c]pyridin-5-amine;N-methylformamide?
The canonical SMILES for 3-cyclopentyl-2-methyl-N-[5-(4-piperazin-1-ylpiperidin-1-yl)pyrazin-2-yl]thieno[2,3-c]pyridin-5-amine;N-methylformamide is CNC=O.Cc1sc2cnc(Nc3cnc(N4CCC(N5CCNCC5)CC4)cn3)cc2c1C1CCCC1.
What is the InChIKey of 3-cyclopentyl-2-methyl-N-[5-(4-piperazin-1-ylpiperidin-1-yl)pyrazin-2-yl]thieno[2,3-c]pyridin-5-amine;N-methylformamide?
The InChIKey is XJMLYQSTLXFETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7S.C2H5NO/c1-18-26(19-4-2-3-5-19)21-14-23(28-15-22(21)34-18)31-24-16-30-25(17-29-24)33-10-6-20(7-11-33)32-12-8-27-9-13-32;1-3-2-4/h14-17,19-20,27H,2-13H2,1H3,(H,28,29,31);2H,1H3,(H,3,4).
What are the key properties of 3-cyclopentyl-2-methyl-N-[5-(4-piperazin-1-ylpiperidin-1-yl)pyrazin-2-yl]thieno[2,3-c]pyridin-5-amine;N-methylformamide?
3-cyclopentyl-2-methyl-N-[5-(4-piperazin-1-ylpiperidin-1-yl)pyrazin-2-yl]thieno[2,3-c]pyridin-5-amine;N-methylformamide has a molecular weight of 536.75 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-2-methyl-N-[5-(4-piperazin-1-ylpiperidin-1-yl)pyrazin-2-yl]thieno[2,3-c]pyridin-5-amine;N-methylformamide is sourced from PubChem (CID 145343351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).