[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[5-(trifluoromethyl)thiophen-2-yl]methanone

C23H25F3N6OS — CID 162748588

IUPAC[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[5-(trifluoromethyl)thiophen-2-yl]methanone
SMILESCN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(C(F)(F)F)s5)CC4)ncnc3c2)CC1
InChIInChI=1S/C23H25F3N6OS/c1-30-8-10-31(11-9-30)16-12-17-21(27-13-16)20(29-14-28-17)15-4-6-32(7-5-15)22(33)18-2-3-19(34-18)23(24,25)26/h2-3,12-15H,4-11H2,1H3
InChIKeyPOCNNQILPYPLBO-UHFFFAOYSA-N
MW490.56 g/mol
LogP3.88
Rot. Bonds3

About [4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[5-(trifluoromethyl)thiophen-2-yl]methanone

[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[5-(trifluoromethyl)thiophen-2-yl]methanone (PubChem CID 162748588) has the molecular formula C23H25F3N6OS and a molecular weight of 490.56 g/mol. Its IUPAC name is [4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[5-(trifluoromethyl)thiophen-2-yl]methanone.

Molecular Properties

Compound Name[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[5-(trifluoromethyl)thiophen-2-yl]methanone
PubChem CID162748588
Molecular FormulaC23H25F3N6OS
Molecular Weight490.56 g/mol
Exact Mass490.18
IUPAC Name[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[5-(trifluoromethyl)thiophen-2-yl]methanone
SMILESCN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(C(F)(F)F)s5)CC4)ncnc3c2)CC1
InChIInChI=1S/C23H25F3N6OS/c1-30-8-10-31(11-9-30)16-12-17-21(27-13-16)20(29-14-28-17)15-4-6-32(7-5-15)22(33)18-2-3-19(34-18)23(24,25)26/h2-3,12-15H,4-11H2,1H3
InChIKeyPOCNNQILPYPLBO-UHFFFAOYSA-N
XLogP3.88
TPSA65.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[5-(trifluoromethyl)thiophen-2-yl]methanone with MolForge

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Related Compounds

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(4-Methylpiperazin-1-yl)-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1-benzothiophen-2-yl]methanone
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US10030016, Example 7.16
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US10030016, Example 3.66
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US10030016, Example 7.15
CID 68161514

Frequently Asked Questions

What is the IUPAC name of [4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[5-(trifluoromethyl)thiophen-2-yl]methanone?
The IUPAC name of [4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[5-(trifluoromethyl)thiophen-2-yl]methanone (CID 162748588) is [4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[5-(trifluoromethyl)thiophen-2-yl]methanone.
What is the SMILES notation for [4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[5-(trifluoromethyl)thiophen-2-yl]methanone?
The canonical SMILES for [4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[5-(trifluoromethyl)thiophen-2-yl]methanone is CN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(C(F)(F)F)s5)CC4)ncnc3c2)CC1.
What is the InChIKey of [4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[5-(trifluoromethyl)thiophen-2-yl]methanone?
The InChIKey is POCNNQILPYPLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6OS/c1-30-8-10-31(11-9-30)16-12-17-21(27-13-16)20(29-14-28-17)15-4-6-32(7-5-15)22(33)18-2-3-19(34-18)23(24,25)26/h2-3,12-15H,4-11H2,1H3.
What are the key properties of [4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[5-(trifluoromethyl)thiophen-2-yl]methanone?
[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[5-(trifluoromethyl)thiophen-2-yl]methanone has a molecular weight of 490.56 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[5-(trifluoromethyl)thiophen-2-yl]methanone is sourced from PubChem (CID 162748588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).