1,1-dimethylcyclopentane;(3,3-dimethylpyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone;methyl 2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate

C42H51N9O3S2 — CID 163619992

IUPAC1,1-dimethylcyclopentane;(3,3-dimethylpyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone;methyl 2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate
SMILESCC1(C)CCCC1.COC(=O)c1nc(N[C@@H](C)c2cccnc2)nc2ccsc12.C[C@H](Nc1nc(C(=O)N2CCC(C)(C)C2)c2sccc2n1)c1cccnc1
InChIInChI=1S/C20H23N5OS.C15H14N4O2S.C7H14/c1-13(14-5-4-8-21-11-14)22-19-23-15-6-10-27-17(15)16(24-19)18(26)25-9-7-20(2,3)12-25;1-9(10-4-3-6-16-8-10)17-15-18-11-5-7-22-13(11)12(19-15)14(20)21-2;1-7(2)5-3-4-6-7/h4-6,8,10-11,13H,7,9,12H2,1-3H3,(H,22,23,24);3-9H,1-2H3,(H,17,18,19);3-6H2,1-2H3/t13-;9-;/m00./s1
InChIKeyHNGIRJIDKYEYJY-BUFFXOTCSA-N
MW794.06 g/mol
LogP9.76
Rot. Bonds8

About 1,1-dimethylcyclopentane;(3,3-dimethylpyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone;methyl 2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate

1,1-dimethylcyclopentane;(3,3-dimethylpyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone;methyl 2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate (PubChem CID 163619992) has the molecular formula C42H51N9O3S2 and a molecular weight of 794.06 g/mol. Its IUPAC name is 1,1-dimethylcyclopentane;(3,3-dimethylpyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone;methyl 2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate.

Molecular Properties

Compound Name1,1-dimethylcyclopentane;(3,3-dimethylpyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone;methyl 2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate
PubChem CID163619992
Molecular FormulaC42H51N9O3S2
Molecular Weight794.06 g/mol
Exact Mass793.36
IUPAC Name1,1-dimethylcyclopentane;(3,3-dimethylpyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone;methyl 2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate
SMILESCC1(C)CCCC1.COC(=O)c1nc(N[C@@H](C)c2cccnc2)nc2ccsc12.C[C@H](Nc1nc(C(=O)N2CCC(C)(C)C2)c2sccc2n1)c1cccnc1
InChIInChI=1S/C20H23N5OS.C15H14N4O2S.C7H14/c1-13(14-5-4-8-21-11-14)22-19-23-15-6-10-27-17(15)16(24-19)18(26)25-9-7-20(2,3)12-25;1-9(10-4-3-6-16-8-10)17-15-18-11-5-7-22-13(11)12(19-15)14(20)21-2;1-7(2)5-3-4-6-7/h4-6,8,10-11,13H,7,9,12H2,1-3H3,(H,22,23,24);3-9H,1-2H3,(H,17,18,19);3-6H2,1-2H3/t13-;9-;/m00./s1
InChIKeyHNGIRJIDKYEYJY-BUFFXOTCSA-N
XLogP9.76
TPSA148.01 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500794.06
LogP ≤ 59.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 1,1-dimethylcyclopentane;(3,3-dimethylpyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone;methyl 2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate with MolForge

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Related Compounds

methyl 4-[2-[[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]amino]ethyl]benzoate
CID 137538860
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
benzyl N-[(3S)-1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]carbamate
CID 151077614
benzyl N-[(3R)-1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]carbamate
CID 153637838
[2-[(2-Methoxy-1-pyridin-3-ylethyl)amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 137538633
(3-Methoxyazetidin-1-yl)-[2-[(2-methoxy-1-pyridin-3-ylethyl)amino]thieno[3,2-d]pyrimidin-4-yl]methanone
CID 137538664
[(3S)-3-hydroxypyrrolidin-1-yl]-[2-[(2-methoxy-1-pyridin-3-ylethyl)amino]thieno[3,2-d]pyrimidin-4-yl]methanone
CID 137538769
N-cyclopropyl-2-[(2-methoxy-1-pyridin-3-ylethyl)amino]thieno[3,2-d]pyrimidine-4-carboxamide
CID 137538981
[2-[(2-Hydroxy-1-pyridin-3-ylethyl)amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 137539017
N-(2-hydroxy-1-pyridin-3-ylethyl)-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxamide
CID 137539084
2-[(2-methoxy-1-pyridin-3-ylethyl)amino]-N-(oxetan-3-yl)thieno[3,2-d]pyrimidine-4-carboxamide
CID 137539205
Azetidin-1-yl-[2-[(2-methoxy-1-pyridin-3-ylethyl)amino]thieno[3,2-d]pyrimidin-4-yl]methanone
CID 137539317

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethylcyclopentane;(3,3-dimethylpyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone;methyl 2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate?
The IUPAC name of 1,1-dimethylcyclopentane;(3,3-dimethylpyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone;methyl 2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate (CID 163619992) is 1,1-dimethylcyclopentane;(3,3-dimethylpyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone;methyl 2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate.
What is the SMILES notation for 1,1-dimethylcyclopentane;(3,3-dimethylpyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone;methyl 2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate?
The canonical SMILES for 1,1-dimethylcyclopentane;(3,3-dimethylpyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone;methyl 2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate is CC1(C)CCCC1.COC(=O)c1nc(N[C@@H](C)c2cccnc2)nc2ccsc12.C[C@H](Nc1nc(C(=O)N2CCC(C)(C)C2)c2sccc2n1)c1cccnc1.
What is the InChIKey of 1,1-dimethylcyclopentane;(3,3-dimethylpyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone;methyl 2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate?
The InChIKey is HNGIRJIDKYEYJY-BUFFXOTCSA-N. The full InChI is InChI=1S/C20H23N5OS.C15H14N4O2S.C7H14/c1-13(14-5-4-8-21-11-14)22-19-23-15-6-10-27-17(15)16(24-19)18(26)25-9-7-20(2,3)12-25;1-9(10-4-3-6-16-8-10)17-15-18-11-5-7-22-13(11)12(19-15)14(20)21-2;1-7(2)5-3-4-6-7/h4-6,8,10-11,13H,7,9,12H2,1-3H3,(H,22,23,24);3-9H,1-2H3,(H,17,18,19);3-6H2,1-2H3/t13-;9-;/m00./s1.
What are the key properties of 1,1-dimethylcyclopentane;(3,3-dimethylpyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone;methyl 2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate?
1,1-dimethylcyclopentane;(3,3-dimethylpyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone;methyl 2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate has a molecular weight of 794.06 g/mol, XLogP of 9.76, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethylcyclopentane;(3,3-dimethylpyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone;methyl 2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 163619992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).