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

C26H34N6OS — CID 162748542

IUPAC[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[5-(2-methylpropyl)thiophen-2-yl]methanone
SMILESCC(C)Cc1ccc(C(=O)N2CCC(c3ncnc4cc(N5CCN(C)CC5)cnc34)CC2)s1
InChIInChI=1S/C26H34N6OS/c1-18(2)14-21-4-5-23(34-21)26(33)32-8-6-19(7-9-32)24-25-22(28-17-29-24)15-20(16-27-25)31-12-10-30(3)11-13-31/h4-5,15-19H,6-14H2,1-3H3
InChIKeyNHRFREDRTNQPGK-UHFFFAOYSA-N
MW478.67 g/mol
LogP4.06
Rot. Bonds5

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

[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[5-(2-methylpropyl)thiophen-2-yl]methanone (PubChem CID 162748542) has the molecular formula C26H34N6OS and a molecular weight of 478.67 g/mol. Its IUPAC name is [4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[5-(2-methylpropyl)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-(2-methylpropyl)thiophen-2-yl]methanone
PubChem CID162748542
Molecular FormulaC26H34N6OS
Molecular Weight478.67 g/mol
Exact Mass478.25
IUPAC Name[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[5-(2-methylpropyl)thiophen-2-yl]methanone
SMILESCC(C)Cc1ccc(C(=O)N2CCC(c3ncnc4cc(N5CCN(C)CC5)cnc34)CC2)s1
InChIInChI=1S/C26H34N6OS/c1-18(2)14-21-4-5-23(34-21)26(33)32-8-6-19(7-9-32)24-25-22(28-17-29-24)15-20(16-27-25)31-12-10-30(3)11-13-31/h4-5,15-19H,6-14H2,1-3H3
InChIKeyNHRFREDRTNQPGK-UHFFFAOYSA-N
XLogP4.06
TPSA65.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.67
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-(2-methylpropyl)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-(2-methylpropyl)thiophen-2-yl]methanone (CID 162748542) is [4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[5-(2-methylpropyl)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-(2-methylpropyl)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-(2-methylpropyl)thiophen-2-yl]methanone is CC(C)Cc1ccc(C(=O)N2CCC(c3ncnc4cc(N5CCN(C)CC5)cnc34)CC2)s1.
What is the InChIKey of [4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[5-(2-methylpropyl)thiophen-2-yl]methanone?
The InChIKey is NHRFREDRTNQPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6OS/c1-18(2)14-21-4-5-23(34-21)26(33)32-8-6-19(7-9-32)24-25-22(28-17-29-24)15-20(16-27-25)31-12-10-30(3)11-13-31/h4-5,15-19H,6-14H2,1-3H3.
What are the key properties of [4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[5-(2-methylpropyl)thiophen-2-yl]methanone?
[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[5-(2-methylpropyl)thiophen-2-yl]methanone has a molecular weight of 478.67 g/mol, XLogP of 4.06, 5 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-(2-methylpropyl)thiophen-2-yl]methanone is sourced from PubChem (CID 162748542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).