3-[[[5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]methyl]benzoic acid

C28H28N6O3S — CID 59777012

IUPAC3-[[[5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]methyl]benzoic acid
SMILESCN1CCN(c2cccc(Nc3nccc(-c4ccc(C(=O)NCc5cccc(C(=O)O)c5)s4)n3)c2)CC1
InChIInChI=1S/C28H28N6O3S/c1-33-12-14-34(15-13-33)22-7-3-6-21(17-22)31-28-29-11-10-23(32-28)24-8-9-25(38-24)26(35)30-18-19-4-2-5-20(16-19)27(36)37/h2-11,16-17H,12-15,18H2,1H3,(H,30,35)(H,36,37)(H,29,31,32)
InChIKeyCWQPJPKLJFGPMH-UHFFFAOYSA-N
MW528.64 g/mol
LogP4.33
Rot. Bonds8

About 3-[[[5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]methyl]benzoic acid

3-[[[5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]methyl]benzoic acid (PubChem CID 59777012) has the molecular formula C28H28N6O3S and a molecular weight of 528.64 g/mol. Its IUPAC name is 3-[[[5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]methyl]benzoic acid
PubChem CID59777012
Molecular FormulaC28H28N6O3S
Molecular Weight528.64 g/mol
Exact Mass528.19
IUPAC Name3-[[[5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]methyl]benzoic acid
SMILESCN1CCN(c2cccc(Nc3nccc(-c4ccc(C(=O)NCc5cccc(C(=O)O)c5)s4)n3)c2)CC1
InChIInChI=1S/C28H28N6O3S/c1-33-12-14-34(15-13-33)22-7-3-6-21(17-22)31-28-29-11-10-23(32-28)24-8-9-25(38-24)26(35)30-18-19-4-2-5-20(16-19)27(36)37/h2-11,16-17H,12-15,18H2,1H3,(H,30,35)(H,36,37)(H,29,31,32)
InChIKeyCWQPJPKLJFGPMH-UHFFFAOYSA-N
XLogP4.33
TPSA110.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.64
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[[5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]methyl]benzoic acid (CID 59777012) is 3-[[[5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]methyl]benzoic acid is CN1CCN(c2cccc(Nc3nccc(-c4ccc(C(=O)NCc5cccc(C(=O)O)c5)s4)n3)c2)CC1.
What is the InChIKey of 3-[[[5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]methyl]benzoic acid?
The InChIKey is CWQPJPKLJFGPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O3S/c1-33-12-14-34(15-13-33)22-7-3-6-21(17-22)31-28-29-11-10-23(32-28)24-8-9-25(38-24)26(35)30-18-19-4-2-5-20(16-19)27(36)37/h2-11,16-17H,12-15,18H2,1H3,(H,30,35)(H,36,37)(H,29,31,32).
What are the key properties of 3-[[[5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]methyl]benzoic acid?
3-[[[5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]methyl]benzoic acid has a molecular weight of 528.64 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 59777012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).