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

C29H30N6O3S — CID 59777065

IUPACN-[2-(3-methoxyphenyl)ethyl]-5-[2-[3-(4-methyl-2-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
SMILESCOc1cccc(CCNC(=O)c2ccc(-c3ccnc(Nc4cccc(N5CCN(C)CC5=O)c4)n3)s2)c1
InChIInChI=1S/C29H30N6O3S/c1-34-15-16-35(27(36)19-34)22-7-4-6-21(18-22)32-29-31-14-12-24(33-29)25-9-10-26(39-25)28(37)30-13-11-20-5-3-8-23(17-20)38-2/h3-10,12,14,17-18H,11,13,15-16,19H2,1-2H3,(H,30,37)(H,31,32,33)
InChIKeyTVJMHOACWCFIMO-UHFFFAOYSA-N
MW542.67 g/mol
LogP4.21
Rot. Bonds9

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

N-[2-(3-methoxyphenyl)ethyl]-5-[2-[3-(4-methyl-2-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide (PubChem CID 59777065) has the molecular formula C29H30N6O3S and a molecular weight of 542.67 g/mol. Its IUPAC name is N-[2-(3-methoxyphenyl)ethyl]-5-[2-[3-(4-methyl-2-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3-methoxyphenyl)ethyl]-5-[2-[3-(4-methyl-2-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
PubChem CID59777065
Molecular FormulaC29H30N6O3S
Molecular Weight542.67 g/mol
Exact Mass542.21
IUPAC NameN-[2-(3-methoxyphenyl)ethyl]-5-[2-[3-(4-methyl-2-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
SMILESCOc1cccc(CCNC(=O)c2ccc(-c3ccnc(Nc4cccc(N5CCN(C)CC5=O)c4)n3)s2)c1
InChIInChI=1S/C29H30N6O3S/c1-34-15-16-35(27(36)19-34)22-7-4-6-21(18-22)32-29-31-14-12-24(33-29)25-9-10-26(39-25)28(37)30-13-11-20-5-3-8-23(17-20)38-2/h3-10,12,14,17-18H,11,13,15-16,19H2,1-2H3,(H,30,37)(H,31,32,33)
InChIKeyTVJMHOACWCFIMO-UHFFFAOYSA-N
XLogP4.21
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.67
LogP ≤ 54.21
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-[3-(4-methyl-2-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
The IUPAC name of N-[2-(3-methoxyphenyl)ethyl]-5-[2-[3-(4-methyl-2-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide (CID 59777065) is N-[2-(3-methoxyphenyl)ethyl]-5-[2-[3-(4-methyl-2-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(3-methoxyphenyl)ethyl]-5-[2-[3-(4-methyl-2-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(3-methoxyphenyl)ethyl]-5-[2-[3-(4-methyl-2-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide is COc1cccc(CCNC(=O)c2ccc(-c3ccnc(Nc4cccc(N5CCN(C)CC5=O)c4)n3)s2)c1.
What is the InChIKey of N-[2-(3-methoxyphenyl)ethyl]-5-[2-[3-(4-methyl-2-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
The InChIKey is TVJMHOACWCFIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O3S/c1-34-15-16-35(27(36)19-34)22-7-4-6-21(18-22)32-29-31-14-12-24(33-29)25-9-10-26(39-25)28(37)30-13-11-20-5-3-8-23(17-20)38-2/h3-10,12,14,17-18H,11,13,15-16,19H2,1-2H3,(H,30,37)(H,31,32,33).
What are the key properties of N-[2-(3-methoxyphenyl)ethyl]-5-[2-[3-(4-methyl-2-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
N-[2-(3-methoxyphenyl)ethyl]-5-[2-[3-(4-methyl-2-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide has a molecular weight of 542.67 g/mol, XLogP of 4.21, 9 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-[3-(4-methyl-2-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 59777065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).