2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylic acid;1-[2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]ethanone

C25H20N10O3S2 — CID 169424246

IUPAC2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylic acid;1-[2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]ethanone
SMILESCC(=O)c1nc(NCc2cncnc2)nc2ccsc12.O=C(O)c1nc(NCc2cncnc2)nc2ccsc12
InChIInChI=1S/C13H11N5OS.C12H9N5O2S/c1-8(19)11-12-10(2-3-20-12)17-13(18-11)16-6-9-4-14-7-15-5-9;18-11(19)9-10-8(1-2-20-10)16-12(17-9)15-5-7-3-13-6-14-4-7/h2-5,7H,6H2,1H3,(H,16,17,18);1-4,6H,5H2,(H,18,19)(H,15,16,17)
InChIKeyBXBHIFPLFAHYKA-UHFFFAOYSA-N
MW572.64 g/mol
LogP4.09
Rot. Bonds8

About 2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylic acid;1-[2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]ethanone

2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylic acid;1-[2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]ethanone (PubChem CID 169424246) has the molecular formula C25H20N10O3S2 and a molecular weight of 572.64 g/mol. Its IUPAC name is 2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylic acid;1-[2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]ethanone.

Molecular Properties

Compound Name2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylic acid;1-[2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]ethanone
PubChem CID169424246
Molecular FormulaC25H20N10O3S2
Molecular Weight572.64 g/mol
Exact Mass572.12
IUPAC Name2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylic acid;1-[2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]ethanone
SMILESCC(=O)c1nc(NCc2cncnc2)nc2ccsc12.O=C(O)c1nc(NCc2cncnc2)nc2ccsc12
InChIInChI=1S/C13H11N5OS.C12H9N5O2S/c1-8(19)11-12-10(2-3-20-12)17-13(18-11)16-6-9-4-14-7-15-5-9;18-11(19)9-10-8(1-2-20-10)16-12(17-9)15-5-7-3-13-6-14-4-7/h2-5,7H,6H2,1H3,(H,16,17,18);1-4,6H,5H2,(H,18,19)(H,15,16,17)
InChIKeyBXBHIFPLFAHYKA-UHFFFAOYSA-N
XLogP4.09
TPSA181.55 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.64
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylic acid;1-[2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]ethanone with MolForge

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Related Compounds

N-(2-hydroxy-1-pyridin-3-ylethyl)-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxamide
CID 137539084
Ethyl 2-[(5-fluoro-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate
CID 137525024
Ethyl 2-[[6-(trifluoromethyl)pyridin-3-yl]methylamino]thieno[3,2-d]pyrimidine-4-carboxylate
CID 137538595
2-[(6-Fluoro-2-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylic acid
CID 137538599
2-[1-(5-Fluoro-3-pyridinyl)ethylamino]-7-methylthieno[3,2-d]pyrimidine-4-carboxylic acid
CID 137539076
2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-7-methylthieno[3,2-d]pyrimidine-4-carboxylic acid
CID 142540227
2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-(trifluoromethyl)thieno[3,2-d]pyrimidine-4-carboxylic acid
CID 149973556
2-[[(1S)-1-pyridin-2-ylethyl]amino]-6-(trifluoromethyl)thieno[3,2-d]pyrimidine-4-carboxylic acid
CID 150160984
2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidine-4-carboxylic acid
CID 150817428
2-[(5-Fluoro-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylic acid
CID 151747790
Ethyl 2-[[5-(trifluoromethyl)-3-pyridinyl]methylamino]thieno[3,2-d]pyrimidine-4-carboxylate
CID 152337094
2-[[(1S)-1-pyridin-2-ylethyl]amino]-6-(trifluoromethyl)thieno[3,2-d]pyrimidine-4-carboxylic acid;dihydrochloride
CID 153637734

Frequently Asked Questions

What is the IUPAC name of 2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylic acid;1-[2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]ethanone?
The IUPAC name of 2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylic acid;1-[2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]ethanone (CID 169424246) is 2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylic acid;1-[2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]ethanone.
What is the SMILES notation for 2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylic acid;1-[2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]ethanone?
The canonical SMILES for 2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylic acid;1-[2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]ethanone is CC(=O)c1nc(NCc2cncnc2)nc2ccsc12.O=C(O)c1nc(NCc2cncnc2)nc2ccsc12.
What is the InChIKey of 2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylic acid;1-[2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]ethanone?
The InChIKey is BXBHIFPLFAHYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5OS.C12H9N5O2S/c1-8(19)11-12-10(2-3-20-12)17-13(18-11)16-6-9-4-14-7-15-5-9;18-11(19)9-10-8(1-2-20-10)16-12(17-9)15-5-7-3-13-6-14-4-7/h2-5,7H,6H2,1H3,(H,16,17,18);1-4,6H,5H2,(H,18,19)(H,15,16,17).
What are the key properties of 2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylic acid;1-[2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]ethanone?
2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylic acid;1-[2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]ethanone has a molecular weight of 572.64 g/mol, XLogP of 4.09, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylic acid;1-[2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]ethanone is sourced from PubChem (CID 169424246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).