(1-benzylpiperidin-4-yl)methanamine;N-[(1-benzylpiperidin-4-yl)methyl]-2-chlorothieno[3,2-d]pyrimidine-4-carboxamide;ethyl 2-chlorothieno[3,2-d]pyrimidine-4-carboxylate

C42H48Cl2N8O3S2 — CID 163569739

IUPAC(1-benzylpiperidin-4-yl)methanamine;N-[(1-benzylpiperidin-4-yl)methyl]-2-chlorothieno[3,2-d]pyrimidine-4-carboxamide;ethyl 2-chlorothieno[3,2-d]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(Cl)nc2ccsc12.NCC1CCN(Cc2ccccc2)CC1.O=C(NCC1CCN(Cc2ccccc2)CC1)c1nc(Cl)nc2ccsc12
InChIInChI=1S/C20H21ClN4OS.C13H20N2.C9H7ClN2O2S/c21-20-23-16-8-11-27-18(16)17(24-20)19(26)22-12-14-6-9-25(10-7-14)13-15-4-2-1-3-5-15;14-10-12-6-8-15(9-7-12)11-13-4-2-1-3-5-13;1-2-14-8(13)6-7-5(3-4-15-7)11-9(10)12-6/h1-5,8,11,14H,6-7,9-10,12-13H2,(H,22,26);1-5,12H,6-11,14H2;3-4H,2H2,1H3
InChIKeyFYGQNVAJLZMRKL-UHFFFAOYSA-N
MW847.94 g/mol
LogP8.37
Rot. Bonds10

About (1-benzylpiperidin-4-yl)methanamine;N-[(1-benzylpiperidin-4-yl)methyl]-2-chlorothieno[3,2-d]pyrimidine-4-carboxamide;ethyl 2-chlorothieno[3,2-d]pyrimidine-4-carboxylate

(1-benzylpiperidin-4-yl)methanamine;N-[(1-benzylpiperidin-4-yl)methyl]-2-chlorothieno[3,2-d]pyrimidine-4-carboxamide;ethyl 2-chlorothieno[3,2-d]pyrimidine-4-carboxylate (PubChem CID 163569739) has the molecular formula C42H48Cl2N8O3S2 and a molecular weight of 847.94 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl)methanamine;N-[(1-benzylpiperidin-4-yl)methyl]-2-chlorothieno[3,2-d]pyrimidine-4-carboxamide;ethyl 2-chlorothieno[3,2-d]pyrimidine-4-carboxylate.

Molecular Properties

Compound Name(1-benzylpiperidin-4-yl)methanamine;N-[(1-benzylpiperidin-4-yl)methyl]-2-chlorothieno[3,2-d]pyrimidine-4-carboxamide;ethyl 2-chlorothieno[3,2-d]pyrimidine-4-carboxylate
PubChem CID163569739
Molecular FormulaC42H48Cl2N8O3S2
Molecular Weight847.94 g/mol
Exact Mass846.27
IUPAC Name(1-benzylpiperidin-4-yl)methanamine;N-[(1-benzylpiperidin-4-yl)methyl]-2-chlorothieno[3,2-d]pyrimidine-4-carboxamide;ethyl 2-chlorothieno[3,2-d]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(Cl)nc2ccsc12.NCC1CCN(Cc2ccccc2)CC1.O=C(NCC1CCN(Cc2ccccc2)CC1)c1nc(Cl)nc2ccsc12
InChIInChI=1S/C20H21ClN4OS.C13H20N2.C9H7ClN2O2S/c21-20-23-16-8-11-27-18(16)17(24-20)19(26)22-12-14-6-9-25(10-7-14)13-15-4-2-1-3-5-15;14-10-12-6-8-15(9-7-12)11-13-4-2-1-3-5-13;1-2-14-8(13)6-7-5(3-4-15-7)11-9(10)12-6/h1-5,8,11,14H,6-7,9-10,12-13H2,(H,22,26);1-5,12H,6-11,14H2;3-4H,2H2,1H3
InChIKeyFYGQNVAJLZMRKL-UHFFFAOYSA-N
XLogP8.37
TPSA139.46 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.94
LogP ≤ 58.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (1-benzylpiperidin-4-yl)methanamine;N-[(1-benzylpiperidin-4-yl)methyl]-2-chlorothieno[3,2-d]pyrimidine-4-carboxamide;ethyl 2-chlorothieno[3,2-d]pyrimidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 2-[(3-fluorophenyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate
CID 152538690
2-chloro-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]thieno[3,2-d]pyrimidine-4-carboxamide;ethyl 2-chlorothieno[3,2-d]pyrimidine-4-carboxylate;ethyl 2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]thieno[3,2-d]pyrimidine-4-carboxylate;[6-(trifluoromethyl)-3-pyridinyl]methanamine;N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]thieno[3,2-d]pyrimidine-4-carboxamide
CID 164040504
benzyl N-[2-[[4-(thiophene-2-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]ethyl]carbamate
CID 60108830
2-Phenylethyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate
CID 68731275
Ethyl 2-(1-pyridin-3-ylpropylamino)thieno[3,2-d]pyrimidine-4-carboxylate
CID 137525069
Ethyl 2-(3-pyridin-3-ylpropylamino)thieno[3,2-d]pyrimidine-4-carboxylate
CID 137525070
Ethyl 2-(1-pyridin-3-ylethylamino)thieno[3,2-d]pyrimidine-4-carboxylate
CID 137538928
ethyl 2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate
CID 137538929
Ethyl 2-(benzylamino)thieno[3,2-d]pyrimidine-4-carboxylate
CID 142540287
Ethyl 2-[(2-methyl-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate
CID 150430580
ethyl 2-[[(1S)-2-methoxy-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate
CID 150474262
Ethyl 2-[(2-methoxy-1-pyridin-3-ylethyl)amino]thieno[3,2-d]pyrimidine-4-carboxylate
CID 150474263

Frequently Asked Questions

What is the IUPAC name of (1-benzylpiperidin-4-yl)methanamine;N-[(1-benzylpiperidin-4-yl)methyl]-2-chlorothieno[3,2-d]pyrimidine-4-carboxamide;ethyl 2-chlorothieno[3,2-d]pyrimidine-4-carboxylate?
The IUPAC name of (1-benzylpiperidin-4-yl)methanamine;N-[(1-benzylpiperidin-4-yl)methyl]-2-chlorothieno[3,2-d]pyrimidine-4-carboxamide;ethyl 2-chlorothieno[3,2-d]pyrimidine-4-carboxylate (CID 163569739) is (1-benzylpiperidin-4-yl)methanamine;N-[(1-benzylpiperidin-4-yl)methyl]-2-chlorothieno[3,2-d]pyrimidine-4-carboxamide;ethyl 2-chlorothieno[3,2-d]pyrimidine-4-carboxylate.
What is the SMILES notation for (1-benzylpiperidin-4-yl)methanamine;N-[(1-benzylpiperidin-4-yl)methyl]-2-chlorothieno[3,2-d]pyrimidine-4-carboxamide;ethyl 2-chlorothieno[3,2-d]pyrimidine-4-carboxylate?
The canonical SMILES for (1-benzylpiperidin-4-yl)methanamine;N-[(1-benzylpiperidin-4-yl)methyl]-2-chlorothieno[3,2-d]pyrimidine-4-carboxamide;ethyl 2-chlorothieno[3,2-d]pyrimidine-4-carboxylate is CCOC(=O)c1nc(Cl)nc2ccsc12.NCC1CCN(Cc2ccccc2)CC1.O=C(NCC1CCN(Cc2ccccc2)CC1)c1nc(Cl)nc2ccsc12.
What is the InChIKey of (1-benzylpiperidin-4-yl)methanamine;N-[(1-benzylpiperidin-4-yl)methyl]-2-chlorothieno[3,2-d]pyrimidine-4-carboxamide;ethyl 2-chlorothieno[3,2-d]pyrimidine-4-carboxylate?
The InChIKey is FYGQNVAJLZMRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4OS.C13H20N2.C9H7ClN2O2S/c21-20-23-16-8-11-27-18(16)17(24-20)19(26)22-12-14-6-9-25(10-7-14)13-15-4-2-1-3-5-15;14-10-12-6-8-15(9-7-12)11-13-4-2-1-3-5-13;1-2-14-8(13)6-7-5(3-4-15-7)11-9(10)12-6/h1-5,8,11,14H,6-7,9-10,12-13H2,(H,22,26);1-5,12H,6-11,14H2;3-4H,2H2,1H3.
What are the key properties of (1-benzylpiperidin-4-yl)methanamine;N-[(1-benzylpiperidin-4-yl)methyl]-2-chlorothieno[3,2-d]pyrimidine-4-carboxamide;ethyl 2-chlorothieno[3,2-d]pyrimidine-4-carboxylate?
(1-benzylpiperidin-4-yl)methanamine;N-[(1-benzylpiperidin-4-yl)methyl]-2-chlorothieno[3,2-d]pyrimidine-4-carboxamide;ethyl 2-chlorothieno[3,2-d]pyrimidine-4-carboxylate has a molecular weight of 847.94 g/mol, XLogP of 8.37, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpiperidin-4-yl)methanamine;N-[(1-benzylpiperidin-4-yl)methyl]-2-chlorothieno[3,2-d]pyrimidine-4-carboxamide;ethyl 2-chlorothieno[3,2-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 163569739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).