4-[[1-[4-[ethyl(1H-pyrrol-2-ylmethyl)amino]butan-2-yloxy]-5-fluoro-6-methylhept-4-en-2-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

C27H39FN6O2S — CID 91296101

IUPAC4-[[1-[4-[ethyl(1H-pyrrol-2-ylmethyl)amino]butan-2-yloxy]-5-fluoro-6-methylhept-4-en-2-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCN(CCC(C)OCC(CC=C(F)C(C)C)Nc1ncnc2sc(C(N)=O)c(C)c12)Cc1ccc[nH]1
InChIInChI=1S/C27H39FN6O2S/c1-6-34(14-20-8-7-12-30-20)13-11-18(4)36-15-21(9-10-22(28)17(2)3)33-26-23-19(5)24(25(29)35)37-27(23)32-16-31-26/h7-8,10,12,16-18,21,30H,6,9,11,13-15H2,1-5H3,(H2,29,35)(H,31,32,33)
InChIKeyYELMYHZTVSADGT-UHFFFAOYSA-N
MW530.71 g/mol
LogP5.42
Rot. Bonds15

About 4-[[1-[4-[ethyl(1H-pyrrol-2-ylmethyl)amino]butan-2-yloxy]-5-fluoro-6-methylhept-4-en-2-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

4-[[1-[4-[ethyl(1H-pyrrol-2-ylmethyl)amino]butan-2-yloxy]-5-fluoro-6-methylhept-4-en-2-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 91296101) has the molecular formula C27H39FN6O2S and a molecular weight of 530.71 g/mol. Its IUPAC name is 4-[[1-[4-[ethyl(1H-pyrrol-2-ylmethyl)amino]butan-2-yloxy]-5-fluoro-6-methylhept-4-en-2-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-[[1-[4-[ethyl(1H-pyrrol-2-ylmethyl)amino]butan-2-yloxy]-5-fluoro-6-methylhept-4-en-2-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID91296101
Molecular FormulaC27H39FN6O2S
Molecular Weight530.71 g/mol
Exact Mass530.28
IUPAC Name4-[[1-[4-[ethyl(1H-pyrrol-2-ylmethyl)amino]butan-2-yloxy]-5-fluoro-6-methylhept-4-en-2-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCN(CCC(C)OCC(CC=C(F)C(C)C)Nc1ncnc2sc(C(N)=O)c(C)c12)Cc1ccc[nH]1
InChIInChI=1S/C27H39FN6O2S/c1-6-34(14-20-8-7-12-30-20)13-11-18(4)36-15-21(9-10-22(28)17(2)3)33-26-23-19(5)24(25(29)35)37-27(23)32-16-31-26/h7-8,10,12,16-18,21,30H,6,9,11,13-15H2,1-5H3,(H2,29,35)(H,31,32,33)
InChIKeyYELMYHZTVSADGT-UHFFFAOYSA-N
XLogP5.42
TPSA109.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.71
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[1-[4-[ethyl(1H-pyrrol-2-ylmethyl)amino]butan-2-yloxy]-5-fluoro-6-methylhept-4-en-2-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide with MolForge

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Related Compounds

N-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide
CID 2472728
4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methyl-N-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4337400
N,5-dimethyl-4-(oxolan-2-ylmethylamino)-N-(1,3-thiazol-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 45167182
N,5-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-[(tetrahydro-2-furanylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
CID 45167358
[5-Methyl-4-(2-pyridin-2-ylethylamino)thieno[2,3-d]pyrimidin-6-yl]-pyrrolidin-1-ylmethanone
CID 42420189
N-cyclopentyl-5-methyl-4-[methyl(2-pyridin-2-ylethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
CID 42277693
[[4-[[4-Fluoro-5-methyl-7-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]oxycyclohept-3-en-1-yl]amino]-5-methylthieno[2,3-d]pyrimidin-6-yl]-methoxymethylidene]azanium
CID 91283522
[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone
CID 146418463
[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone
CID 146418464
[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-(3-methoxypyrrolidin-1-yl)methanone
CID 146418465
[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[(3S)-3-methoxypyrrolidin-1-yl]methanone
CID 146418479
[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[(3S)-3-methoxypyrrolidin-1-yl]methanone
CID 146418480

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[4-[ethyl(1H-pyrrol-2-ylmethyl)amino]butan-2-yloxy]-5-fluoro-6-methylhept-4-en-2-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-[[1-[4-[ethyl(1H-pyrrol-2-ylmethyl)amino]butan-2-yloxy]-5-fluoro-6-methylhept-4-en-2-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (CID 91296101) is 4-[[1-[4-[ethyl(1H-pyrrol-2-ylmethyl)amino]butan-2-yloxy]-5-fluoro-6-methylhept-4-en-2-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-[[1-[4-[ethyl(1H-pyrrol-2-ylmethyl)amino]butan-2-yloxy]-5-fluoro-6-methylhept-4-en-2-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-[[1-[4-[ethyl(1H-pyrrol-2-ylmethyl)amino]butan-2-yloxy]-5-fluoro-6-methylhept-4-en-2-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is CCN(CCC(C)OCC(CC=C(F)C(C)C)Nc1ncnc2sc(C(N)=O)c(C)c12)Cc1ccc[nH]1.
What is the InChIKey of 4-[[1-[4-[ethyl(1H-pyrrol-2-ylmethyl)amino]butan-2-yloxy]-5-fluoro-6-methylhept-4-en-2-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is YELMYHZTVSADGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39FN6O2S/c1-6-34(14-20-8-7-12-30-20)13-11-18(4)36-15-21(9-10-22(28)17(2)3)33-26-23-19(5)24(25(29)35)37-27(23)32-16-31-26/h7-8,10,12,16-18,21,30H,6,9,11,13-15H2,1-5H3,(H2,29,35)(H,31,32,33).
What are the key properties of 4-[[1-[4-[ethyl(1H-pyrrol-2-ylmethyl)amino]butan-2-yloxy]-5-fluoro-6-methylhept-4-en-2-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
4-[[1-[4-[ethyl(1H-pyrrol-2-ylmethyl)amino]butan-2-yloxy]-5-fluoro-6-methylhept-4-en-2-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 530.71 g/mol, XLogP of 5.42, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[4-[ethyl(1H-pyrrol-2-ylmethyl)amino]butan-2-yloxy]-5-fluoro-6-methylhept-4-en-2-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 91296101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).