5-[5-fluoro-2-[3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide

C32H37FN6O3S — CID 59777000

IUPAC5-[5-fluoro-2-[3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2ccc(-c3nc(Nc4cccc(CCCN5CCN(CCO)CC5)c4)ncc3F)s2)c1
InChIInChI=1S/C32H37FN6O3S/c1-42-26-9-3-6-24(20-26)21-34-31(41)29-11-10-28(43-29)30-27(33)22-35-32(37-30)36-25-8-2-5-23(19-25)7-4-12-38-13-15-39(16-14-38)17-18-40/h2-3,5-6,8-11,19-20,22,40H,4,7,12-18,21H2,1H3,(H,34,41)(H,35,36,37)
InChIKeyODZCISXAZZHXQF-UHFFFAOYSA-N
MW604.75 g/mol
LogP4.57
Rot. Bonds13

About 5-[5-fluoro-2-[3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide

5-[5-fluoro-2-[3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide (PubChem CID 59777000) has the molecular formula C32H37FN6O3S and a molecular weight of 604.75 g/mol. Its IUPAC name is 5-[5-fluoro-2-[3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[5-fluoro-2-[3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide
PubChem CID59777000
Molecular FormulaC32H37FN6O3S
Molecular Weight604.75 g/mol
Exact Mass604.26
IUPAC Name5-[5-fluoro-2-[3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2ccc(-c3nc(Nc4cccc(CCCN5CCN(CCO)CC5)c4)ncc3F)s2)c1
InChIInChI=1S/C32H37FN6O3S/c1-42-26-9-3-6-24(20-26)21-34-31(41)29-11-10-28(43-29)30-27(33)22-35-32(37-30)36-25-8-2-5-23(19-25)7-4-12-38-13-15-39(16-14-38)17-18-40/h2-3,5-6,8-11,19-20,22,40H,4,7,12-18,21H2,1H3,(H,34,41)(H,35,36,37)
InChIKeyODZCISXAZZHXQF-UHFFFAOYSA-N
XLogP4.57
TPSA102.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.75
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-2-[3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[5-fluoro-2-[3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide (CID 59777000) is 5-[5-fluoro-2-[3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[5-fluoro-2-[3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[5-fluoro-2-[3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide is COc1cccc(CNC(=O)c2ccc(-c3nc(Nc4cccc(CCCN5CCN(CCO)CC5)c4)ncc3F)s2)c1.
What is the InChIKey of 5-[5-fluoro-2-[3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide?
The InChIKey is ODZCISXAZZHXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN6O3S/c1-42-26-9-3-6-24(20-26)21-34-31(41)29-11-10-28(43-29)30-27(33)22-35-32(37-30)36-25-8-2-5-23(19-25)7-4-12-38-13-15-39(16-14-38)17-18-40/h2-3,5-6,8-11,19-20,22,40H,4,7,12-18,21H2,1H3,(H,34,41)(H,35,36,37).
What are the key properties of 5-[5-fluoro-2-[3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide?
5-[5-fluoro-2-[3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide has a molecular weight of 604.75 g/mol, XLogP of 4.57, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoro-2-[3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 59777000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).