[2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

C29H33N7O2S — CID 3329117

IUPAC[2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2sc3nc(C)nc(N4CCN(c5ccccn5)CC4)c3c2C)CC1
InChIInChI=1S/C29H33N7O2S/c1-20-25-27(35-16-14-34(15-17-35)24-10-6-7-11-30-24)31-21(2)32-28(25)39-26(20)29(37)36-18-12-33(13-19-36)22-8-4-5-9-23(22)38-3/h4-11H,12-19H2,1-3H3
InChIKeyHDWGYWAKISPMMQ-UHFFFAOYSA-N
MW543.70 g/mol
LogP4.00
Rot. Bonds5

About [2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

[2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 3329117) has the molecular formula C29H33N7O2S and a molecular weight of 543.70 g/mol. Its IUPAC name is [2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID3329117
Molecular FormulaC29H33N7O2S
Molecular Weight543.70 g/mol
Exact Mass543.24
IUPAC Name[2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2sc3nc(C)nc(N4CCN(c5ccccn5)CC4)c3c2C)CC1
InChIInChI=1S/C29H33N7O2S/c1-20-25-27(35-16-14-34(15-17-35)24-10-6-7-11-30-24)31-21(2)32-28(25)39-26(20)29(37)36-18-12-33(13-19-36)22-8-4-5-9-23(22)38-3/h4-11H,12-19H2,1-3H3
InChIKeyHDWGYWAKISPMMQ-UHFFFAOYSA-N
XLogP4.00
TPSA77.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.70
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

3-(Ethylamino)-11-(4-methoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one
CID 16117432
11-(4-Methoxyphenyl)-3-(methylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one
CID 16117433
3-(Dimethylamino)-11-(4-methoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one
CID 16118815
3-(Cyclopropylamino)-11-(4-methoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one
CID 16118816
(4-Methylpiperazin-1-yl)(4-(4-(trifluoromethoxy)phenylamino)thieno[2,3-d]pyrimidin-6-yl)methanone
CID 42634556
N-(3-(Dimethylamino)propyl)-4-((4-fluoro-2-isopropoxyphenyl)amino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 44634490
13-[Ethyl(methyl)amino]-5-(4-methoxyphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 57559280
13-(Dimethylamino)-5-(6-methoxy-3-pyridinyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 57559504
N-[3-(dimethylamino)propyl]-4-[4-fluoro-2-(1-fluoropropan-2-yloxy)anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 91808107
7-(3-methyl-5-phenoxy-2-pyridinyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129220135
6-oxo-7-(5-phenoxy-2-pyridinyl)-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129220613
4-[4-(2-Methoxyphenyl)piperazin-1-yl]-6-methyl-5-phenylthieno[2,3-d]pyrimidine
CID 982534

Frequently Asked Questions

What is the IUPAC name of [2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (CID 3329117) is [2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is COc1ccccc1N1CCN(C(=O)c2sc3nc(C)nc(N4CCN(c5ccccn5)CC4)c3c2C)CC1.
What is the InChIKey of [2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is HDWGYWAKISPMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O2S/c1-20-25-27(35-16-14-34(15-17-35)24-10-6-7-11-30-24)31-21(2)32-28(25)39-26(20)29(37)36-18-12-33(13-19-36)22-8-4-5-9-23(22)38-3/h4-11H,12-19H2,1-3H3.
What are the key properties of [2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
[2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 543.70 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 3329117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).