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

C31H36N6O2S — CID 59777060

IUPACN-[2-(3-methoxyphenyl)ethyl]-5-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide
SMILESCOc1cccc(CCNC(=O)c2ccc(-c3ccnc(Nc4ccc(CCN5CCN(C)CC5)cc4)n3)s2)c1
InChIInChI=1S/C31H36N6O2S/c1-36-18-20-37(21-19-36)17-14-23-6-8-25(9-7-23)34-31-33-16-13-27(35-31)28-10-11-29(40-28)30(38)32-15-12-24-4-3-5-26(22-24)39-2/h3-11,13,16,22H,12,14-15,17-21H2,1-2H3,(H,32,38)(H,33,34,35)
InChIKeyPRKPJNPKIQCJQC-UHFFFAOYSA-N
MW556.74 g/mol
LogP4.72
Rot. Bonds11

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

N-[2-(3-methoxyphenyl)ethyl]-5-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide (PubChem CID 59777060) has the molecular formula C31H36N6O2S and a molecular weight of 556.74 g/mol. Its IUPAC name is N-[2-(3-methoxyphenyl)ethyl]-5-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3-methoxyphenyl)ethyl]-5-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide
PubChem CID59777060
Molecular FormulaC31H36N6O2S
Molecular Weight556.74 g/mol
Exact Mass556.26
IUPAC NameN-[2-(3-methoxyphenyl)ethyl]-5-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide
SMILESCOc1cccc(CCNC(=O)c2ccc(-c3ccnc(Nc4ccc(CCN5CCN(C)CC5)cc4)n3)s2)c1
InChIInChI=1S/C31H36N6O2S/c1-36-18-20-37(21-19-36)17-14-23-6-8-25(9-7-23)34-31-33-16-13-27(35-31)28-10-11-29(40-28)30(38)32-15-12-24-4-3-5-26(22-24)39-2/h3-11,13,16,22H,12,14-15,17-21H2,1-2H3,(H,32,38)(H,33,34,35)
InChIKeyPRKPJNPKIQCJQC-UHFFFAOYSA-N
XLogP4.72
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.74
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxyphenyl)ethyl]-5-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
The IUPAC name of N-[2-(3-methoxyphenyl)ethyl]-5-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide (CID 59777060) is N-[2-(3-methoxyphenyl)ethyl]-5-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(3-methoxyphenyl)ethyl]-5-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(3-methoxyphenyl)ethyl]-5-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide is COc1cccc(CCNC(=O)c2ccc(-c3ccnc(Nc4ccc(CCN5CCN(C)CC5)cc4)n3)s2)c1.
What is the InChIKey of N-[2-(3-methoxyphenyl)ethyl]-5-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
The InChIKey is PRKPJNPKIQCJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O2S/c1-36-18-20-37(21-19-36)17-14-23-6-8-25(9-7-23)34-31-33-16-13-27(35-31)28-10-11-29(40-28)30(38)32-15-12-24-4-3-5-26(22-24)39-2/h3-11,13,16,22H,12,14-15,17-21H2,1-2H3,(H,32,38)(H,33,34,35).
What are the key properties of N-[2-(3-methoxyphenyl)ethyl]-5-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
N-[2-(3-methoxyphenyl)ethyl]-5-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide has a molecular weight of 556.74 g/mol, XLogP of 4.72, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxyphenyl)ethyl]-5-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 59777060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).