4-[[4-[6,6-dimethyl-5-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-c]pyrrol-2-yl]-5-fluoropyrimidin-2-yl]amino]-3-methoxypyrazole-1-carboxylic acid

C23H26FN7O5S — CID 121408833

IUPAC4-[[4-[6,6-dimethyl-5-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-c]pyrrol-2-yl]-5-fluoropyrimidin-2-yl]amino]-3-methoxypyrazole-1-carboxylic acid
SMILESCOc1nn(C(=O)O)cc1Nc1ncc(F)c(-c2cc3c(s2)C(C)(C)N(CCN2CCOCC2)C3=O)n1
InChIInChI=1S/C23H26FN7O5S/c1-23(2)18-13(20(32)30(23)5-4-29-6-8-36-9-7-29)10-16(37-18)17-14(24)11-25-21(27-17)26-15-12-31(22(33)34)28-19(15)35-3/h10-12H,4-9H2,1-3H3,(H,33,34)(H,25,26,27)
InChIKeyFQBRWPICFCHKET-UHFFFAOYSA-N
MW531.57 g/mol
LogP2.84
Rot. Bonds7

About 4-[[4-[6,6-dimethyl-5-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-c]pyrrol-2-yl]-5-fluoropyrimidin-2-yl]amino]-3-methoxypyrazole-1-carboxylic acid

4-[[4-[6,6-dimethyl-5-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-c]pyrrol-2-yl]-5-fluoropyrimidin-2-yl]amino]-3-methoxypyrazole-1-carboxylic acid (PubChem CID 121408833) has the molecular formula C23H26FN7O5S and a molecular weight of 531.57 g/mol. Its IUPAC name is 4-[[4-[6,6-dimethyl-5-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-c]pyrrol-2-yl]-5-fluoropyrimidin-2-yl]amino]-3-methoxypyrazole-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[6,6-dimethyl-5-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-c]pyrrol-2-yl]-5-fluoropyrimidin-2-yl]amino]-3-methoxypyrazole-1-carboxylic acid
PubChem CID121408833
Molecular FormulaC23H26FN7O5S
Molecular Weight531.57 g/mol
Exact Mass531.17
IUPAC Name4-[[4-[6,6-dimethyl-5-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-c]pyrrol-2-yl]-5-fluoropyrimidin-2-yl]amino]-3-methoxypyrazole-1-carboxylic acid
SMILESCOc1nn(C(=O)O)cc1Nc1ncc(F)c(-c2cc3c(s2)C(C)(C)N(CCN2CCOCC2)C3=O)n1
InChIInChI=1S/C23H26FN7O5S/c1-23(2)18-13(20(32)30(23)5-4-29-6-8-36-9-7-29)10-16(37-18)17-14(24)11-25-21(27-17)26-15-12-31(22(33)34)28-19(15)35-3/h10-12H,4-9H2,1-3H3,(H,33,34)(H,25,26,27)
InChIKeyFQBRWPICFCHKET-UHFFFAOYSA-N
XLogP2.84
TPSA134.94 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.57
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[[4-[6,6-dimethyl-5-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-c]pyrrol-2-yl]-5-fluoropyrimidin-2-yl]amino]-3-methoxypyrazole-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,6-dimethyl-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one
CID 121408842
5-acetyl-2-(2-chloro-5-fluoropyrimidin-4-yl)-6,6-dimethylthieno[2,3-c]pyrrol-4-one
CID 171062881
2-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-5-methylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopropane]-4-one
CID 169025801
6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one;(3E)-3-hydroxysulfanylpenta-1,3-diene
CID 155722524
6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-[2-(7-oxa-4-azaspiro[2.5]octan-4-yl)ethyl]thieno[2,3-c]pyrrol-4-one
CID 121408869
2-[5-fluoro-2-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-methylspiro[6H-thieno[3,2-c]pyridine-7,3'-cyclohexane]-1',4-dione
CID 172683734
(9aR)-2-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-9a-methyl-6,7,8,9-tetrahydrothieno[2,3-a]indolizin-4-one
CID 168857283
5-ethyl-2-[2-[[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]spiro[6H-thieno[3,2-c]pyridine-7,1'-cyclohexane]-4-one
CID 164540311
5-(2-hydroxyethyl)-6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thieno[2,3-c]pyrrol-4-one
CID 121408831
4-(cyclohexylmethoxy)-5-fluoro-N-(3-methoxy-1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
CID 175805419
(2R)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a-methyl-1,7a-dihydroindol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide
CID 170144818
[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-3-(2-fluoroethoxy)phenyl]-morpholin-4-ylmethanone
CID 71582693

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[6,6-dimethyl-5-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-c]pyrrol-2-yl]-5-fluoropyrimidin-2-yl]amino]-3-methoxypyrazole-1-carboxylic acid?
The IUPAC name of 4-[[4-[6,6-dimethyl-5-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-c]pyrrol-2-yl]-5-fluoropyrimidin-2-yl]amino]-3-methoxypyrazole-1-carboxylic acid (CID 121408833) is 4-[[4-[6,6-dimethyl-5-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-c]pyrrol-2-yl]-5-fluoropyrimidin-2-yl]amino]-3-methoxypyrazole-1-carboxylic acid.
What is the SMILES notation for 4-[[4-[6,6-dimethyl-5-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-c]pyrrol-2-yl]-5-fluoropyrimidin-2-yl]amino]-3-methoxypyrazole-1-carboxylic acid?
The canonical SMILES for 4-[[4-[6,6-dimethyl-5-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-c]pyrrol-2-yl]-5-fluoropyrimidin-2-yl]amino]-3-methoxypyrazole-1-carboxylic acid is COc1nn(C(=O)O)cc1Nc1ncc(F)c(-c2cc3c(s2)C(C)(C)N(CCN2CCOCC2)C3=O)n1.
What is the InChIKey of 4-[[4-[6,6-dimethyl-5-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-c]pyrrol-2-yl]-5-fluoropyrimidin-2-yl]amino]-3-methoxypyrazole-1-carboxylic acid?
The InChIKey is FQBRWPICFCHKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN7O5S/c1-23(2)18-13(20(32)30(23)5-4-29-6-8-36-9-7-29)10-16(37-18)17-14(24)11-25-21(27-17)26-15-12-31(22(33)34)28-19(15)35-3/h10-12H,4-9H2,1-3H3,(H,33,34)(H,25,26,27).
What are the key properties of 4-[[4-[6,6-dimethyl-5-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-c]pyrrol-2-yl]-5-fluoropyrimidin-2-yl]amino]-3-methoxypyrazole-1-carboxylic acid?
4-[[4-[6,6-dimethyl-5-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-c]pyrrol-2-yl]-5-fluoropyrimidin-2-yl]amino]-3-methoxypyrazole-1-carboxylic acid has a molecular weight of 531.57 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[6,6-dimethyl-5-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-c]pyrrol-2-yl]-5-fluoropyrimidin-2-yl]amino]-3-methoxypyrazole-1-carboxylic acid is sourced from PubChem (CID 121408833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).