N-(3-methoxyphenyl)-2-(morpholin-4-ium-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine

C22H23N4O2S2+ — CID 2533977

IUPACN-(3-methoxyphenyl)-2-(morpholin-4-ium-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine
SMILESCOc1cccc(Nc2nc(C[NH+]3CCOCC3)nc3scc(-c4cccs4)c23)c1
InChIInChI=1S/C22H22N4O2S2/c1-27-16-5-2-4-15(12-16)23-21-20-17(18-6-3-11-29-18)14-30-22(20)25-19(24-21)13-26-7-9-28-10-8-26/h2-6,11-12,14H,7-10,13H2,1H3,(H,23,24,25)/p+1
InChIKeyATVPPIFCUPCRNN-UHFFFAOYSA-O
MW439.59 g/mol
LogP3.59
Rot. Bonds6

About N-(3-methoxyphenyl)-2-(morpholin-4-ium-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine

N-(3-methoxyphenyl)-2-(morpholin-4-ium-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 2533977) has the molecular formula C22H23N4O2S2+ and a molecular weight of 439.59 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-(morpholin-4-ium-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-2-(morpholin-4-ium-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine
PubChem CID2533977
Molecular FormulaC22H23N4O2S2+
Molecular Weight439.59 g/mol
Exact Mass439.13
IUPAC NameN-(3-methoxyphenyl)-2-(morpholin-4-ium-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine
SMILESCOc1cccc(Nc2nc(C[NH+]3CCOCC3)nc3scc(-c4cccs4)c23)c1
InChIInChI=1S/C22H22N4O2S2/c1-27-16-5-2-4-15(12-16)23-21-20-17(18-6-3-11-29-18)14-30-22(20)25-19(24-21)13-26-7-9-28-10-8-26/h2-6,11-12,14H,7-10,13H2,1H3,(H,23,24,25)/p+1
InChIKeyATVPPIFCUPCRNN-UHFFFAOYSA-O
XLogP3.59
TPSA60.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(4-phenoxy-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)methyl]morpholin-4-ium
CID 9213381
N-[(1S)-1-cyclopropylethyl]-2-(morpholin-4-ium-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 9031121
N-(2-methoxyethyl)-2-(morpholin-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 9196239
N-(4-fluorophenyl)-5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 9212139
3-[[2-[(4-methoxyphenyl)methyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione
CID 69405482
4-[[5-phenyl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium
CID 2577387
1-[3-[[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]phenyl]ethanone
CID 9281487
N-(3-methoxyphenyl)-2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 29182613
4-[[5,6-dimethyl-4-(3-methylphenoxy)thieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium
CID 9213192
N-(3-chlorophenyl)-2-(morpholin-4-ylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 4846737
2-(morpholin-4-ylmethyl)-N-(oxan-2-yloxy)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 47091036
3-[[2-(4-methoxyphenyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methylpyrrole-2,5-dione
CID 69402903

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-2-(morpholin-4-ium-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(3-methoxyphenyl)-2-(morpholin-4-ium-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine (CID 2533977) is N-(3-methoxyphenyl)-2-(morpholin-4-ium-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-methoxyphenyl)-2-(morpholin-4-ium-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-methoxyphenyl)-2-(morpholin-4-ium-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine is COc1cccc(Nc2nc(C[NH+]3CCOCC3)nc3scc(-c4cccs4)c23)c1.
What is the InChIKey of N-(3-methoxyphenyl)-2-(morpholin-4-ium-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is ATVPPIFCUPCRNN-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H22N4O2S2/c1-27-16-5-2-4-15(12-16)23-21-20-17(18-6-3-11-29-18)14-30-22(20)25-19(24-21)13-26-7-9-28-10-8-26/h2-6,11-12,14H,7-10,13H2,1H3,(H,23,24,25)/p+1.
What are the key properties of N-(3-methoxyphenyl)-2-(morpholin-4-ium-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine?
N-(3-methoxyphenyl)-2-(morpholin-4-ium-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 439.59 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-2-(morpholin-4-ium-4-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 2533977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).