tert-butyl 6-chloro-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate;tert-butyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate;(1S)-1-pyridin-2-ylethanamine

C36H39Cl3N8O4S2 — CID 163443095

IUPACtert-butyl 6-chloro-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate;tert-butyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate;(1S)-1-pyridin-2-ylethanamine
SMILESCC(C)(C)OC(=O)c1nc(Cl)nc2cc(Cl)sc12.C[C@H](N)c1ccccn1.C[C@H](Nc1nc(C(=O)OC(C)(C)C)c2sc(Cl)cc2n1)c1ccccn1
InChIInChI=1S/C18H19ClN4O2S.C11H10Cl2N2O2S.C7H10N2/c1-10(11-7-5-6-8-20-11)21-17-22-12-9-13(19)26-15(12)14(23-17)16(24)25-18(2,3)4;1-11(2,3)17-9(16)7-8-5(4-6(12)18-8)14-10(13)15-7;1-6(8)7-4-2-3-5-9-7/h5-10H,1-4H3,(H,21,22,23);4H,1-3H3;2-6H,8H2,1H3/t10-;;6-/m0.0/s1
InChIKeyBAFUSHUNEWWVFJ-BUWIQTGGSA-N
MW818.25 g/mol
LogP9.92
Rot. Bonds6

About tert-butyl 6-chloro-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate;tert-butyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate;(1S)-1-pyridin-2-ylethanamine

tert-butyl 6-chloro-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate;tert-butyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate;(1S)-1-pyridin-2-ylethanamine (PubChem CID 163443095) has the molecular formula C36H39Cl3N8O4S2 and a molecular weight of 818.25 g/mol. Its IUPAC name is tert-butyl 6-chloro-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate;tert-butyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate;(1S)-1-pyridin-2-ylethanamine.

Molecular Properties

Compound Nametert-butyl 6-chloro-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate;tert-butyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate;(1S)-1-pyridin-2-ylethanamine
PubChem CID163443095
Molecular FormulaC36H39Cl3N8O4S2
Molecular Weight818.25 g/mol
Exact Mass816.16
IUPAC Nametert-butyl 6-chloro-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate;tert-butyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate;(1S)-1-pyridin-2-ylethanamine
SMILESCC(C)(C)OC(=O)c1nc(Cl)nc2cc(Cl)sc12.C[C@H](N)c1ccccn1.C[C@H](Nc1nc(C(=O)OC(C)(C)C)c2sc(Cl)cc2n1)c1ccccn1
InChIInChI=1S/C18H19ClN4O2S.C11H10Cl2N2O2S.C7H10N2/c1-10(11-7-5-6-8-20-11)21-17-22-12-9-13(19)26-15(12)14(23-17)16(24)25-18(2,3)4;1-11(2,3)17-9(16)7-8-5(4-6(12)18-8)14-10(13)15-7;1-6(8)7-4-2-3-5-9-7/h5-10H,1-4H3,(H,21,22,23);4H,1-3H3;2-6H,8H2,1H3/t10-;;6-/m0.0/s1
InChIKeyBAFUSHUNEWWVFJ-BUWIQTGGSA-N
XLogP9.92
TPSA167.99 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.25
LogP ≤ 59.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze tert-butyl 6-chloro-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate;tert-butyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate;(1S)-1-pyridin-2-ylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[(1S)-1-pyridin-2-ylethyl]amino]-6-(trifluoromethyl)thieno[3,2-d]pyrimidine-4-carboxylate
CID 153637694
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
Ethyl 2-(1-pyridin-3-ylpropylamino)thieno[3,2-d]pyrimidine-4-carboxylate
CID 137525069
Ethyl 2-[(5-chloro-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate
CID 137525084
Tert-butyl 6-chloro-2-(1-pyridin-2-ylethylamino)thieno[3,2-d]pyrimidine-4-carboxylate
CID 137538994
tert-butyl 6-chloro-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate
CID 137539394
methyl 6-methyl-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate
CID 137539736
Methyl 6-methyl-2-(1-pyridin-2-ylethylamino)thieno[3,2-d]pyrimidine-4-carboxylate
CID 142540274
ethyl 2-[[(1S)-1-pyridin-4-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate
CID 151999954
ethyl 2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate
CID 152088001
ethyl 6-methyl-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate
CID 152130720
ethyl 2-[[(1S)-1-(5-chloro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate
CID 152491486

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloro-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate;tert-butyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate;(1S)-1-pyridin-2-ylethanamine?
The IUPAC name of tert-butyl 6-chloro-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate;tert-butyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate;(1S)-1-pyridin-2-ylethanamine (CID 163443095) is tert-butyl 6-chloro-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate;tert-butyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate;(1S)-1-pyridin-2-ylethanamine.
What is the SMILES notation for tert-butyl 6-chloro-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate;tert-butyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate;(1S)-1-pyridin-2-ylethanamine?
The canonical SMILES for tert-butyl 6-chloro-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate;tert-butyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate;(1S)-1-pyridin-2-ylethanamine is CC(C)(C)OC(=O)c1nc(Cl)nc2cc(Cl)sc12.C[C@H](N)c1ccccn1.C[C@H](Nc1nc(C(=O)OC(C)(C)C)c2sc(Cl)cc2n1)c1ccccn1.
What is the InChIKey of tert-butyl 6-chloro-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate;tert-butyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate;(1S)-1-pyridin-2-ylethanamine?
The InChIKey is BAFUSHUNEWWVFJ-BUWIQTGGSA-N. The full InChI is InChI=1S/C18H19ClN4O2S.C11H10Cl2N2O2S.C7H10N2/c1-10(11-7-5-6-8-20-11)21-17-22-12-9-13(19)26-15(12)14(23-17)16(24)25-18(2,3)4;1-11(2,3)17-9(16)7-8-5(4-6(12)18-8)14-10(13)15-7;1-6(8)7-4-2-3-5-9-7/h5-10H,1-4H3,(H,21,22,23);4H,1-3H3;2-6H,8H2,1H3/t10-;;6-/m0.0/s1.
What are the key properties of tert-butyl 6-chloro-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate;tert-butyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate;(1S)-1-pyridin-2-ylethanamine?
tert-butyl 6-chloro-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate;tert-butyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate;(1S)-1-pyridin-2-ylethanamine has a molecular weight of 818.25 g/mol, XLogP of 9.92, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-chloro-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate;tert-butyl 2,6-dichlorothieno[3,2-d]pyrimidine-4-carboxylate;(1S)-1-pyridin-2-ylethanamine is sourced from PubChem (CID 163443095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).