4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methyl-N-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

C24H29N5O3S — CID 6615512

IUPAC4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methyl-N-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1ccc(N2CCN(c3ncnc4sc(C(=O)NCC5CCCO5)c(C)c34)CC2)cc1
InChIInChI=1S/C24H29N5O3S/c1-16-20-22(29-11-9-28(10-12-29)17-5-7-18(31-2)8-6-17)26-15-27-24(20)33-21(16)23(30)25-14-19-4-3-13-32-19/h5-8,15,19H,3-4,9-14H2,1-2H3,(H,25,30)
InChIKeyNOGMDRMAGMLHGL-UHFFFAOYSA-N
MW467.60 g/mol
LogP3.24
Rot. Bonds6

About 4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methyl-N-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methyl-N-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 6615512) has the molecular formula C24H29N5O3S and a molecular weight of 467.60 g/mol. Its IUPAC name is 4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methyl-N-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methyl-N-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID6615512
Molecular FormulaC24H29N5O3S
Molecular Weight467.60 g/mol
Exact Mass467.20
IUPAC Name4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methyl-N-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1ccc(N2CCN(c3ncnc4sc(C(=O)NCC5CCCO5)c(C)c34)CC2)cc1
InChIInChI=1S/C24H29N5O3S/c1-16-20-22(29-11-9-28(10-12-29)17-5-7-18(31-2)8-6-17)26-15-27-24(20)33-21(16)23(30)25-14-19-4-3-13-32-19/h5-8,15,19H,3-4,9-14H2,1-2H3,(H,25,30)
InChIKeyNOGMDRMAGMLHGL-UHFFFAOYSA-N
XLogP3.24
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methyl-N-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methyl-N-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 6615512) is 4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methyl-N-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methyl-N-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methyl-N-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide is COc1ccc(N2CCN(c3ncnc4sc(C(=O)NCC5CCCO5)c(C)c34)CC2)cc1.
What is the InChIKey of 4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methyl-N-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is NOGMDRMAGMLHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3S/c1-16-20-22(29-11-9-28(10-12-29)17-5-7-18(31-2)8-6-17)26-15-27-24(20)33-21(16)23(30)25-14-19-4-3-13-32-19/h5-8,15,19H,3-4,9-14H2,1-2H3,(H,25,30).
What are the key properties of 4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methyl-N-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methyl-N-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 467.60 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methyl-N-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 6615512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).