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

C31H35FN6O2S — CID 59777085

IUPAC5-[5-fluoro-2-[3-[3-(4-methylpiperazin-1-yl)propyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2ccc(-c3nc(Nc4cccc(CCCN5CCN(C)CC5)c4)ncc3F)s2)c1
InChIInChI=1S/C31H35FN6O2S/c1-37-14-16-38(17-15-37)13-5-8-22-6-3-9-24(18-22)35-31-34-21-26(32)29(36-31)27-11-12-28(41-27)30(39)33-20-23-7-4-10-25(19-23)40-2/h3-4,6-7,9-12,18-19,21H,5,8,13-17,20H2,1-2H3,(H,33,39)(H,34,35,36)
InChIKeyYOEKWWIELHRVRN-UHFFFAOYSA-N
MW574.73 g/mol
LogP5.21
Rot. Bonds11

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

5-[5-fluoro-2-[3-[3-(4-methylpiperazin-1-yl)propyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide (PubChem CID 59777085) has the molecular formula C31H35FN6O2S and a molecular weight of 574.73 g/mol. Its IUPAC name is 5-[5-fluoro-2-[3-[3-(4-methylpiperazin-1-yl)propyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[5-fluoro-2-[3-[3-(4-methylpiperazin-1-yl)propyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide
PubChem CID59777085
Molecular FormulaC31H35FN6O2S
Molecular Weight574.73 g/mol
Exact Mass574.25
IUPAC Name5-[5-fluoro-2-[3-[3-(4-methylpiperazin-1-yl)propyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2ccc(-c3nc(Nc4cccc(CCCN5CCN(C)CC5)c4)ncc3F)s2)c1
InChIInChI=1S/C31H35FN6O2S/c1-37-14-16-38(17-15-37)13-5-8-22-6-3-9-24(18-22)35-31-34-21-26(32)29(36-31)27-11-12-28(41-27)30(39)33-20-23-7-4-10-25(19-23)40-2/h3-4,6-7,9-12,18-19,21H,5,8,13-17,20H2,1-2H3,(H,33,39)(H,34,35,36)
InChIKeyYOEKWWIELHRVRN-UHFFFAOYSA-N
XLogP5.21
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.73
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-2-[3-[3-(4-methylpiperazin-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-methylpiperazin-1-yl)propyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide (CID 59777085) is 5-[5-fluoro-2-[3-[3-(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl)propyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide is COc1cccc(CNC(=O)c2ccc(-c3nc(Nc4cccc(CCCN5CCN(C)CC5)c4)ncc3F)s2)c1.
What is the InChIKey of 5-[5-fluoro-2-[3-[3-(4-methylpiperazin-1-yl)propyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide?
The InChIKey is YOEKWWIELHRVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN6O2S/c1-37-14-16-38(17-15-37)13-5-8-22-6-3-9-24(18-22)35-31-34-21-26(32)29(36-31)27-11-12-28(41-27)30(39)33-20-23-7-4-10-25(19-23)40-2/h3-4,6-7,9-12,18-19,21H,5,8,13-17,20H2,1-2H3,(H,33,39)(H,34,35,36).
What are the key properties of 5-[5-fluoro-2-[3-[3-(4-methylpiperazin-1-yl)propyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide?
5-[5-fluoro-2-[3-[3-(4-methylpiperazin-1-yl)propyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide has a molecular weight of 574.73 g/mol, XLogP of 5.21, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoro-2-[3-[3-(4-methylpiperazin-1-yl)propyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 59777085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).