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

C33H40N6O3S — CID 59777038

IUPAC5-[2-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]pyrimidin-4-yl]-N-[3-(3-methoxyphenyl)propyl]thiophene-2-carboxamide
SMILESCOc1cccc(CCCNC(=O)c2ccc(-c3ccnc(Nc4ccc(CCN5CCN(CCO)CC5)cc4)n3)s2)c1
InChIInChI=1S/C33H40N6O3S/c1-42-28-6-2-4-26(24-28)5-3-15-34-32(41)31-12-11-30(43-31)29-13-16-35-33(37-29)36-27-9-7-25(8-10-27)14-17-38-18-20-39(21-19-38)22-23-40/h2,4,6-13,16,24,40H,3,5,14-15,17-23H2,1H3,(H,34,41)(H,35,36,37)
InChIKeyMCGSYJQWVOXFJB-UHFFFAOYSA-N
MW600.79 g/mol
LogP4.47
Rot. Bonds14

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

5-[2-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]pyrimidin-4-yl]-N-[3-(3-methoxyphenyl)propyl]thiophene-2-carboxamide (PubChem CID 59777038) has the molecular formula C33H40N6O3S and a molecular weight of 600.79 g/mol. Its IUPAC name is 5-[2-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]pyrimidin-4-yl]-N-[3-(3-methoxyphenyl)propyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[2-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]pyrimidin-4-yl]-N-[3-(3-methoxyphenyl)propyl]thiophene-2-carboxamide
PubChem CID59777038
Molecular FormulaC33H40N6O3S
Molecular Weight600.79 g/mol
Exact Mass600.29
IUPAC Name5-[2-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]pyrimidin-4-yl]-N-[3-(3-methoxyphenyl)propyl]thiophene-2-carboxamide
SMILESCOc1cccc(CCCNC(=O)c2ccc(-c3ccnc(Nc4ccc(CCN5CCN(CCO)CC5)cc4)n3)s2)c1
InChIInChI=1S/C33H40N6O3S/c1-42-28-6-2-4-26(24-28)5-3-15-34-32(41)31-12-11-30(43-31)29-13-16-35-33(37-29)36-27-9-7-25(8-10-27)14-17-38-18-20-39(21-19-38)22-23-40/h2,4,6-13,16,24,40H,3,5,14-15,17-23H2,1H3,(H,34,41)(H,35,36,37)
InChIKeyMCGSYJQWVOXFJB-UHFFFAOYSA-N
XLogP4.47
TPSA102.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.79
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]pyrimidin-4-yl]-N-[3-(3-methoxyphenyl)propyl]thiophene-2-carboxamide?
The IUPAC name of 5-[2-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]pyrimidin-4-yl]-N-[3-(3-methoxyphenyl)propyl]thiophene-2-carboxamide (CID 59777038) is 5-[2-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]pyrimidin-4-yl]-N-[3-(3-methoxyphenyl)propyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[2-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]pyrimidin-4-yl]-N-[3-(3-methoxyphenyl)propyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[2-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]pyrimidin-4-yl]-N-[3-(3-methoxyphenyl)propyl]thiophene-2-carboxamide is COc1cccc(CCCNC(=O)c2ccc(-c3ccnc(Nc4ccc(CCN5CCN(CCO)CC5)cc4)n3)s2)c1.
What is the InChIKey of 5-[2-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]pyrimidin-4-yl]-N-[3-(3-methoxyphenyl)propyl]thiophene-2-carboxamide?
The InChIKey is MCGSYJQWVOXFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O3S/c1-42-28-6-2-4-26(24-28)5-3-15-34-32(41)31-12-11-30(43-31)29-13-16-35-33(37-29)36-27-9-7-25(8-10-27)14-17-38-18-20-39(21-19-38)22-23-40/h2,4,6-13,16,24,40H,3,5,14-15,17-23H2,1H3,(H,34,41)(H,35,36,37).
What are the key properties of 5-[2-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]pyrimidin-4-yl]-N-[3-(3-methoxyphenyl)propyl]thiophene-2-carboxamide?
5-[2-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]pyrimidin-4-yl]-N-[3-(3-methoxyphenyl)propyl]thiophene-2-carboxamide has a molecular weight of 600.79 g/mol, XLogP of 4.47, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]pyrimidin-4-yl]-N-[3-(3-methoxyphenyl)propyl]thiophene-2-carboxamide is sourced from PubChem (CID 59777038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).