6-(1-methylindol-3-yl)-2-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one

C25H25N7OS — CID 3235356

IUPAC6-(1-methylindol-3-yl)-2-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one
SMILESCN1CCN(c2ncc3nc(-c4cn(C)c5ccccc45)c(=O)n(Cc4cccs4)c3n2)CC1
InChIInChI=1S/C25H25N7OS/c1-29-9-11-31(12-10-29)25-26-14-20-23(28-25)32(15-17-6-5-13-34-17)24(33)22(27-20)19-16-30(2)21-8-4-3-7-18(19)21/h3-8,13-14,16H,9-12,15H2,1-2H3
InChIKeyMHQGYPZARZIPDM-UHFFFAOYSA-N
MW471.59 g/mol
LogP3.21
Rot. Bonds4

About 6-(1-methylindol-3-yl)-2-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one

6-(1-methylindol-3-yl)-2-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one (PubChem CID 3235356) has the molecular formula C25H25N7OS and a molecular weight of 471.59 g/mol. Its IUPAC name is 6-(1-methylindol-3-yl)-2-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one.

Molecular Properties

Compound Name6-(1-methylindol-3-yl)-2-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one
PubChem CID3235356
Molecular FormulaC25H25N7OS
Molecular Weight471.59 g/mol
Exact Mass471.18
IUPAC Name6-(1-methylindol-3-yl)-2-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one
SMILESCN1CCN(c2ncc3nc(-c4cn(C)c5ccccc45)c(=O)n(Cc4cccs4)c3n2)CC1
InChIInChI=1S/C25H25N7OS/c1-29-9-11-31(12-10-29)25-26-14-20-23(28-25)32(15-17-6-5-13-34-17)24(33)22(27-20)19-16-30(2)21-8-4-3-7-18(19)21/h3-8,13-14,16H,9-12,15H2,1-2H3
InChIKeyMHQGYPZARZIPDM-UHFFFAOYSA-N
XLogP3.21
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(1-methylindol-3-yl)-2-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one?
The IUPAC name of 6-(1-methylindol-3-yl)-2-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one (CID 3235356) is 6-(1-methylindol-3-yl)-2-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one.
What is the SMILES notation for 6-(1-methylindol-3-yl)-2-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one?
The canonical SMILES for 6-(1-methylindol-3-yl)-2-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one is CN1CCN(c2ncc3nc(-c4cn(C)c5ccccc45)c(=O)n(Cc4cccs4)c3n2)CC1.
What is the InChIKey of 6-(1-methylindol-3-yl)-2-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one?
The InChIKey is MHQGYPZARZIPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7OS/c1-29-9-11-31(12-10-29)25-26-14-20-23(28-25)32(15-17-6-5-13-34-17)24(33)22(27-20)19-16-30(2)21-8-4-3-7-18(19)21/h3-8,13-14,16H,9-12,15H2,1-2H3.
What are the key properties of 6-(1-methylindol-3-yl)-2-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one?
6-(1-methylindol-3-yl)-2-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one has a molecular weight of 471.59 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methylindol-3-yl)-2-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one is sourced from PubChem (CID 3235356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).