3-methyl-6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-one

C25H26N6O2S — CID 46948650

IUPAC3-methyl-6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-one
SMILESCN1CCN(C(=O)c2ccc(-c3cc4nc(NCc5cccnc5)n(C)c(=O)c4s3)cc2)CC1
InChIInChI=1S/C25H26N6O2S/c1-29-10-12-31(13-11-29)23(32)19-7-5-18(6-8-19)21-14-20-22(34-21)24(33)30(2)25(28-20)27-16-17-4-3-9-26-15-17/h3-9,14-15H,10-13,16H2,1-2H3,(H,27,28)
InChIKeyQGTJLTICVXEEKO-UHFFFAOYSA-N
MW474.59 g/mol
LogP3.06
Rot. Bonds5

About 3-methyl-6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-one

3-methyl-6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-one (PubChem CID 46948650) has the molecular formula C25H26N6O2S and a molecular weight of 474.59 g/mol. Its IUPAC name is 3-methyl-6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-one
PubChem CID46948650
Molecular FormulaC25H26N6O2S
Molecular Weight474.59 g/mol
Exact Mass474.18
IUPAC Name3-methyl-6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-one
SMILESCN1CCN(C(=O)c2ccc(-c3cc4nc(NCc5cccnc5)n(C)c(=O)c4s3)cc2)CC1
InChIInChI=1S/C25H26N6O2S/c1-29-10-12-31(13-11-29)23(32)19-7-5-18(6-8-19)21-14-20-22(34-21)24(33)30(2)25(28-20)27-16-17-4-3-9-26-15-17/h3-9,14-15H,10-13,16H2,1-2H3,(H,27,28)
InChIKeyQGTJLTICVXEEKO-UHFFFAOYSA-N
XLogP3.06
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-one (CID 46948650) is 3-methyl-6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-one is CN1CCN(C(=O)c2ccc(-c3cc4nc(NCc5cccnc5)n(C)c(=O)c4s3)cc2)CC1.
What is the InChIKey of 3-methyl-6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-one?
The InChIKey is QGTJLTICVXEEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2S/c1-29-10-12-31(13-11-29)23(32)19-7-5-18(6-8-19)21-14-20-22(34-21)24(33)30(2)25(28-20)27-16-17-4-3-9-26-15-17/h3-9,14-15H,10-13,16H2,1-2H3,(H,27,28).
What are the key properties of 3-methyl-6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-one?
3-methyl-6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 474.59 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 46948650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).