2-(benzylamino)thieno[3,2-d]pyrimidine-4-carboxylic acid;[2-(benzylamino)thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;cyclopentane

C37H39N7O3S2 — CID 163431141

IUPAC2-(benzylamino)thieno[3,2-d]pyrimidine-4-carboxylic acid;[2-(benzylamino)thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;cyclopentane
SMILESC1CCCC1.O=C(O)c1nc(NCc2ccccc2)nc2ccsc12.O=C(c1nc(NCc2ccccc2)nc2ccsc12)N1CCCC1
InChIInChI=1S/C18H18N4OS.C14H11N3O2S.C5H10/c23-17(22-9-4-5-10-22)15-16-14(8-11-24-16)20-18(21-15)19-12-13-6-2-1-3-7-13;18-13(19)11-12-10(6-7-20-12)16-14(17-11)15-8-9-4-2-1-3-5-9;1-2-4-5-3-1/h1-3,6-8,11H,4-5,9-10,12H2,(H,19,20,21);1-7H,8H2,(H,18,19)(H,15,16,17);1-5H2
InChIKeyAQOTYDQEKTYBTA-UHFFFAOYSA-N
MW693.90 g/mol
LogP8.49
Rot. Bonds8

About 2-(benzylamino)thieno[3,2-d]pyrimidine-4-carboxylic acid;[2-(benzylamino)thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;cyclopentane

2-(benzylamino)thieno[3,2-d]pyrimidine-4-carboxylic acid;[2-(benzylamino)thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;cyclopentane (PubChem CID 163431141) has the molecular formula C37H39N7O3S2 and a molecular weight of 693.90 g/mol. Its IUPAC name is 2-(benzylamino)thieno[3,2-d]pyrimidine-4-carboxylic acid;[2-(benzylamino)thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;cyclopentane.

Molecular Properties

Compound Name2-(benzylamino)thieno[3,2-d]pyrimidine-4-carboxylic acid;[2-(benzylamino)thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;cyclopentane
PubChem CID163431141
Molecular FormulaC37H39N7O3S2
Molecular Weight693.90 g/mol
Exact Mass693.26
IUPAC Name2-(benzylamino)thieno[3,2-d]pyrimidine-4-carboxylic acid;[2-(benzylamino)thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;cyclopentane
SMILESC1CCCC1.O=C(O)c1nc(NCc2ccccc2)nc2ccsc12.O=C(c1nc(NCc2ccccc2)nc2ccsc12)N1CCCC1
InChIInChI=1S/C18H18N4OS.C14H11N3O2S.C5H10/c23-17(22-9-4-5-10-22)15-16-14(8-11-24-16)20-18(21-15)19-12-13-6-2-1-3-7-13;18-13(19)11-12-10(6-7-20-12)16-14(17-11)15-8-9-4-2-1-3-5-9;1-2-4-5-3-1/h1-3,6-8,11H,4-5,9-10,12H2,(H,19,20,21);1-7H,8H2,(H,18,19)(H,15,16,17);1-5H2
InChIKeyAQOTYDQEKTYBTA-UHFFFAOYSA-N
XLogP8.49
TPSA133.23 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.90
LogP ≤ 58.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-(benzylamino)thieno[3,2-d]pyrimidine-4-carboxylic acid;[2-(benzylamino)thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;cyclopentane with MolForge

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Related Compounds

[2-(benzylamino)thieno[3,2-d]pyrimidin-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 137538760
[2-[(2-Hydroxy-1-pyridin-3-ylethyl)amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 137539017
[2-[2-(4-Hydroxyphenyl)ethylamino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 137539661
2-[(6-Fluoro-2-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylic acid
CID 137538599
2-Chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidine-4-carboxylic acid;[2-chloro-6-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;cyclopentane
CID 163615395
2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylic acid
CID 153637673
2-[(3-Pyridinylmethyl)amino]thieno[3,2-d]pyrimidine-4-carboxylic acid
CID 68733038
2-[(6-oxo-1H-pyridin-2-yl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylic acid
CID 137538596
Ethane;[2-[2-(4-hydroxyphenyl)ethylamino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 142540412
Ethane;[2-[(2-hydroxy-1-pyridin-3-ylethyl)amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 142540427
2-[(6-Fluoro-2-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylic acid;dihydrochloride
CID 153637787
2-[(6-oxo-1H-pyridin-2-yl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylic acid;dihydrochloride
CID 153637880

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)thieno[3,2-d]pyrimidine-4-carboxylic acid;[2-(benzylamino)thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;cyclopentane?
The IUPAC name of 2-(benzylamino)thieno[3,2-d]pyrimidine-4-carboxylic acid;[2-(benzylamino)thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;cyclopentane (CID 163431141) is 2-(benzylamino)thieno[3,2-d]pyrimidine-4-carboxylic acid;[2-(benzylamino)thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;cyclopentane.
What is the SMILES notation for 2-(benzylamino)thieno[3,2-d]pyrimidine-4-carboxylic acid;[2-(benzylamino)thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;cyclopentane?
The canonical SMILES for 2-(benzylamino)thieno[3,2-d]pyrimidine-4-carboxylic acid;[2-(benzylamino)thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;cyclopentane is C1CCCC1.O=C(O)c1nc(NCc2ccccc2)nc2ccsc12.O=C(c1nc(NCc2ccccc2)nc2ccsc12)N1CCCC1.
What is the InChIKey of 2-(benzylamino)thieno[3,2-d]pyrimidine-4-carboxylic acid;[2-(benzylamino)thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;cyclopentane?
The InChIKey is AQOTYDQEKTYBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS.C14H11N3O2S.C5H10/c23-17(22-9-4-5-10-22)15-16-14(8-11-24-16)20-18(21-15)19-12-13-6-2-1-3-7-13;18-13(19)11-12-10(6-7-20-12)16-14(17-11)15-8-9-4-2-1-3-5-9;1-2-4-5-3-1/h1-3,6-8,11H,4-5,9-10,12H2,(H,19,20,21);1-7H,8H2,(H,18,19)(H,15,16,17);1-5H2.
What are the key properties of 2-(benzylamino)thieno[3,2-d]pyrimidine-4-carboxylic acid;[2-(benzylamino)thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;cyclopentane?
2-(benzylamino)thieno[3,2-d]pyrimidine-4-carboxylic acid;[2-(benzylamino)thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;cyclopentane has a molecular weight of 693.90 g/mol, XLogP of 8.49, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)thieno[3,2-d]pyrimidine-4-carboxylic acid;[2-(benzylamino)thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;cyclopentane is sourced from PubChem (CID 163431141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).