N-[(4-ethylpiperazin-1-yl)methyl]-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-3-carboxamide

C24H30N6O2S — CID 59607359

IUPACN-[(4-ethylpiperazin-1-yl)methyl]-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-3-carboxamide
SMILESCCN1CCN(CNC(=O)c2csc(-c3ccnc(Nc4cccc(C(C)O)c4)n3)c2)CC1
InChIInChI=1S/C24H30N6O2S/c1-3-29-9-11-30(12-10-29)16-26-23(32)19-14-22(33-15-19)21-7-8-25-24(28-21)27-20-6-4-5-18(13-20)17(2)31/h4-8,13-15,17,31H,3,9-12,16H2,1-2H3,(H,26,32)(H,25,27,28)
InChIKeyHPQHCRBTKBCMAV-UHFFFAOYSA-N
MW466.61 g/mol
LogP3.33
Rot. Bonds8

About N-[(4-ethylpiperazin-1-yl)methyl]-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-3-carboxamide

N-[(4-ethylpiperazin-1-yl)methyl]-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-3-carboxamide (PubChem CID 59607359) has the molecular formula C24H30N6O2S and a molecular weight of 466.61 g/mol. Its IUPAC name is N-[(4-ethylpiperazin-1-yl)methyl]-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylpiperazin-1-yl)methyl]-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-3-carboxamide
PubChem CID59607359
Molecular FormulaC24H30N6O2S
Molecular Weight466.61 g/mol
Exact Mass466.22
IUPAC NameN-[(4-ethylpiperazin-1-yl)methyl]-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-3-carboxamide
SMILESCCN1CCN(CNC(=O)c2csc(-c3ccnc(Nc4cccc(C(C)O)c4)n3)c2)CC1
InChIInChI=1S/C24H30N6O2S/c1-3-29-9-11-30(12-10-29)16-26-23(32)19-14-22(33-15-19)21-7-8-25-24(28-21)27-20-6-4-5-18(13-20)17(2)31/h4-8,13-15,17,31H,3,9-12,16H2,1-2H3,(H,26,32)(H,25,27,28)
InChIKeyHPQHCRBTKBCMAV-UHFFFAOYSA-N
XLogP3.33
TPSA93.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylpiperazin-1-yl)methyl]-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-3-carboxamide?
The IUPAC name of N-[(4-ethylpiperazin-1-yl)methyl]-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-3-carboxamide (CID 59607359) is N-[(4-ethylpiperazin-1-yl)methyl]-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-3-carboxamide.
What is the SMILES notation for N-[(4-ethylpiperazin-1-yl)methyl]-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-3-carboxamide?
The canonical SMILES for N-[(4-ethylpiperazin-1-yl)methyl]-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-3-carboxamide is CCN1CCN(CNC(=O)c2csc(-c3ccnc(Nc4cccc(C(C)O)c4)n3)c2)CC1.
What is the InChIKey of N-[(4-ethylpiperazin-1-yl)methyl]-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-3-carboxamide?
The InChIKey is HPQHCRBTKBCMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2S/c1-3-29-9-11-30(12-10-29)16-26-23(32)19-14-22(33-15-19)21-7-8-25-24(28-21)27-20-6-4-5-18(13-20)17(2)31/h4-8,13-15,17,31H,3,9-12,16H2,1-2H3,(H,26,32)(H,25,27,28).
What are the key properties of N-[(4-ethylpiperazin-1-yl)methyl]-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-3-carboxamide?
N-[(4-ethylpiperazin-1-yl)methyl]-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-3-carboxamide has a molecular weight of 466.61 g/mol, XLogP of 3.33, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylpiperazin-1-yl)methyl]-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-3-carboxamide is sourced from PubChem (CID 59607359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).