7-methyl-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C22H29N5S2 — CID 18284240

IUPAC7-methyl-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCC1CCc2c(sc3ncnc(NCC(c4cccs4)N4CCN(C)CC4)c23)C1
InChIInChI=1S/C22H29N5S2/c1-15-5-6-16-19(12-15)29-22-20(16)21(24-14-25-22)23-13-17(18-4-3-11-28-18)27-9-7-26(2)8-10-27/h3-4,11,14-15,17H,5-10,12-13H2,1-2H3,(H,23,24,25)
InChIKeySYDHNUJCBRUAHK-UHFFFAOYSA-N
MW427.64 g/mol
LogP4.28
Rot. Bonds5

About 7-methyl-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

7-methyl-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 18284240) has the molecular formula C22H29N5S2 and a molecular weight of 427.64 g/mol. Its IUPAC name is 7-methyl-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-methyl-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID18284240
Molecular FormulaC22H29N5S2
Molecular Weight427.64 g/mol
Exact Mass427.19
IUPAC Name7-methyl-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCC1CCc2c(sc3ncnc(NCC(c4cccs4)N4CCN(C)CC4)c23)C1
InChIInChI=1S/C22H29N5S2/c1-15-5-6-16-19(12-15)29-22-20(16)21(24-14-25-22)23-13-17(18-4-3-11-28-18)27-9-7-26(2)8-10-27/h3-4,11,14-15,17H,5-10,12-13H2,1-2H3,(H,23,24,25)
InChIKeySYDHNUJCBRUAHK-UHFFFAOYSA-N
XLogP4.28
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.64
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-methyl-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

7-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18293029
(7S)-7-methyl-N-prop-2-ynyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 9251872
7-methyl-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 4574199
(7R)-7-methyl-N-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 40553175
1-[4-[2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethyl]piperazin-1-yl]ethanone
CID 94420274
(7S)-7-methyl-N-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2445190
N',N'-dimethyl-N-[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]ethane-1,2-diamine
CID 9280709
N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 30725743
2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetate
CID 6928059
2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)ethanol
CID 24679833
5-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]pentan-1-ol
CID 2791856
(7S)-N-[(1R)-1-(furan-2-yl)ethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 9031341

Frequently Asked Questions

What is the IUPAC name of 7-methyl-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-methyl-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 18284240) is 7-methyl-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-methyl-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-methyl-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is CC1CCc2c(sc3ncnc(NCC(c4cccs4)N4CCN(C)CC4)c23)C1.
What is the InChIKey of 7-methyl-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is SYDHNUJCBRUAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5S2/c1-15-5-6-16-19(12-15)29-22-20(16)21(24-14-25-22)23-13-17(18-4-3-11-28-18)27-9-7-26(2)8-10-27/h3-4,11,14-15,17H,5-10,12-13H2,1-2H3,(H,23,24,25).
What are the key properties of 7-methyl-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
7-methyl-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 427.64 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 18284240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).