3,3-dimethylpyrrolidine;(3,3-dimethylpyrrolidin-1-yl)-[2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]methanone;methyl 2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate

C37H44N12O3S2 — CID 163476367

IUPAC3,3-dimethylpyrrolidine;(3,3-dimethylpyrrolidin-1-yl)-[2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]methanone;methyl 2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate
SMILESCC1(C)CCN(C(=O)c2nc(NCc3cncnc3)nc3ccsc23)C1.CC1(C)CCNC1.COC(=O)c1nc(NCc2cncnc2)nc2ccsc12
InChIInChI=1S/C18H20N6OS.C13H11N5O2S.C6H13N/c1-18(2)4-5-24(10-18)16(25)14-15-13(3-6-26-15)22-17(23-14)21-9-12-7-19-11-20-8-12;1-20-12(19)10-11-9(2-3-21-11)17-13(18-10)16-6-8-4-14-7-15-5-8;1-6(2)3-4-7-5-6/h3,6-8,11H,4-5,9-10H2,1-2H3,(H,21,22,23);2-5,7H,6H2,1H3,(H,16,17,18);7H,3-5H2,1-2H3
InChIKeyCATXJZKHEUJHOX-UHFFFAOYSA-N
MW768.97 g/mol
LogP5.85
Rot. Bonds8

About 3,3-dimethylpyrrolidine;(3,3-dimethylpyrrolidin-1-yl)-[2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]methanone;methyl 2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate

3,3-dimethylpyrrolidine;(3,3-dimethylpyrrolidin-1-yl)-[2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]methanone;methyl 2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate (PubChem CID 163476367) has the molecular formula C37H44N12O3S2 and a molecular weight of 768.97 g/mol. Its IUPAC name is 3,3-dimethylpyrrolidine;(3,3-dimethylpyrrolidin-1-yl)-[2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]methanone;methyl 2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate.

Molecular Properties

Compound Name3,3-dimethylpyrrolidine;(3,3-dimethylpyrrolidin-1-yl)-[2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]methanone;methyl 2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate
PubChem CID163476367
Molecular FormulaC37H44N12O3S2
Molecular Weight768.97 g/mol
Exact Mass768.31
IUPAC Name3,3-dimethylpyrrolidine;(3,3-dimethylpyrrolidin-1-yl)-[2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]methanone;methyl 2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate
SMILESCC1(C)CCN(C(=O)c2nc(NCc3cncnc3)nc3ccsc23)C1.CC1(C)CCNC1.COC(=O)c1nc(NCc2cncnc2)nc2ccsc12
InChIInChI=1S/C18H20N6OS.C13H11N5O2S.C6H13N/c1-18(2)4-5-24(10-18)16(25)14-15-13(3-6-26-15)22-17(23-14)21-9-12-7-19-11-20-8-12;1-20-12(19)10-11-9(2-3-21-11)17-13(18-10)16-6-8-4-14-7-15-5-8;1-6(2)3-4-7-5-6/h3,6-8,11H,4-5,9-10H2,1-2H3,(H,21,22,23);2-5,7H,6H2,1H3,(H,16,17,18);7H,3-5H2,1-2H3
InChIKeyCATXJZKHEUJHOX-UHFFFAOYSA-N
XLogP5.85
TPSA185.82 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.97
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze 3,3-dimethylpyrrolidine;(3,3-dimethylpyrrolidin-1-yl)-[2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]methanone;methyl 2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate with MolForge

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Related Compounds

benzyl N-[(3S)-1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]carbamate
CID 150772474
[2-[(2-Methoxy-1-pyridin-3-ylethyl)amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 137538633
benzyl N-[1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]carbamate
CID 137538876
benzyl N-[1-[2-[1-(5-fluoro-3-pyridinyl)ethylamino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]carbamate
CID 137539611
methyl 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate
CID 149732154
ethyl 2-[[(1S)-1-(2-fluoro-4-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate
CID 150943082
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
Methyl 2-(1-pyridin-3-ylethylamino)thieno[3,2-d]pyrimidine-4-carboxylate
CID 68753218
Methyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate
CID 68774317
Carbamoyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate
CID 90929998
(1-Carbamoylcyclopenta-2,4-dien-1-yl) 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate
CID 91443647
Ethyl 2-(1-pyridin-3-ylpropylamino)thieno[3,2-d]pyrimidine-4-carboxylate
CID 137525069

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylpyrrolidine;(3,3-dimethylpyrrolidin-1-yl)-[2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]methanone;methyl 2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate?
The IUPAC name of 3,3-dimethylpyrrolidine;(3,3-dimethylpyrrolidin-1-yl)-[2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]methanone;methyl 2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate (CID 163476367) is 3,3-dimethylpyrrolidine;(3,3-dimethylpyrrolidin-1-yl)-[2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]methanone;methyl 2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate.
What is the SMILES notation for 3,3-dimethylpyrrolidine;(3,3-dimethylpyrrolidin-1-yl)-[2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]methanone;methyl 2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate?
The canonical SMILES for 3,3-dimethylpyrrolidine;(3,3-dimethylpyrrolidin-1-yl)-[2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]methanone;methyl 2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate is CC1(C)CCN(C(=O)c2nc(NCc3cncnc3)nc3ccsc23)C1.CC1(C)CCNC1.COC(=O)c1nc(NCc2cncnc2)nc2ccsc12.
What is the InChIKey of 3,3-dimethylpyrrolidine;(3,3-dimethylpyrrolidin-1-yl)-[2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]methanone;methyl 2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate?
The InChIKey is CATXJZKHEUJHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6OS.C13H11N5O2S.C6H13N/c1-18(2)4-5-24(10-18)16(25)14-15-13(3-6-26-15)22-17(23-14)21-9-12-7-19-11-20-8-12;1-20-12(19)10-11-9(2-3-21-11)17-13(18-10)16-6-8-4-14-7-15-5-8;1-6(2)3-4-7-5-6/h3,6-8,11H,4-5,9-10H2,1-2H3,(H,21,22,23);2-5,7H,6H2,1H3,(H,16,17,18);7H,3-5H2,1-2H3.
What are the key properties of 3,3-dimethylpyrrolidine;(3,3-dimethylpyrrolidin-1-yl)-[2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]methanone;methyl 2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate?
3,3-dimethylpyrrolidine;(3,3-dimethylpyrrolidin-1-yl)-[2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]methanone;methyl 2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate has a molecular weight of 768.97 g/mol, XLogP of 5.85, 8 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylpyrrolidine;(3,3-dimethylpyrrolidin-1-yl)-[2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]methanone;methyl 2-(pyrimidin-5-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 163476367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).