N-[[3-(hydroxymethyl)phenyl]methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide

C28H30N6O2S — CID 59777084

IUPACN-[[3-(hydroxymethyl)phenyl]methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
SMILESCN1CCN(c2cccc(Nc3nccc(-c4ccc(C(=O)NCc5cccc(CO)c5)s4)n3)c2)CC1
InChIInChI=1S/C28H30N6O2S/c1-33-12-14-34(15-13-33)23-7-3-6-22(17-23)31-28-29-11-10-24(32-28)25-8-9-26(37-25)27(36)30-18-20-4-2-5-21(16-20)19-35/h2-11,16-17,35H,12-15,18-19H2,1H3,(H,30,36)(H,29,31,32)
InChIKeyGRQQARDVVVNNLO-UHFFFAOYSA-N
MW514.66 g/mol
LogP4.12
Rot. Bonds8

About N-[[3-(hydroxymethyl)phenyl]methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide

N-[[3-(hydroxymethyl)phenyl]methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide (PubChem CID 59777084) has the molecular formula C28H30N6O2S and a molecular weight of 514.66 g/mol. Its IUPAC name is N-[[3-(hydroxymethyl)phenyl]methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(hydroxymethyl)phenyl]methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
PubChem CID59777084
Molecular FormulaC28H30N6O2S
Molecular Weight514.66 g/mol
Exact Mass514.22
IUPAC NameN-[[3-(hydroxymethyl)phenyl]methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
SMILESCN1CCN(c2cccc(Nc3nccc(-c4ccc(C(=O)NCc5cccc(CO)c5)s4)n3)c2)CC1
InChIInChI=1S/C28H30N6O2S/c1-33-12-14-34(15-13-33)23-7-3-6-22(17-23)31-28-29-11-10-24(32-28)25-8-9-26(37-25)27(36)30-18-20-4-2-5-21(16-20)19-35/h2-11,16-17,35H,12-15,18-19H2,1H3,(H,30,36)(H,29,31,32)
InChIKeyGRQQARDVVVNNLO-UHFFFAOYSA-N
XLogP4.12
TPSA93.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.66
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(hydroxymethyl)phenyl]methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
The IUPAC name of N-[[3-(hydroxymethyl)phenyl]methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide (CID 59777084) is N-[[3-(hydroxymethyl)phenyl]methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[3-(hydroxymethyl)phenyl]methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[[3-(hydroxymethyl)phenyl]methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide is CN1CCN(c2cccc(Nc3nccc(-c4ccc(C(=O)NCc5cccc(CO)c5)s4)n3)c2)CC1.
What is the InChIKey of N-[[3-(hydroxymethyl)phenyl]methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
The InChIKey is GRQQARDVVVNNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2S/c1-33-12-14-34(15-13-33)23-7-3-6-22(17-23)31-28-29-11-10-24(32-28)25-8-9-26(37-25)27(36)30-18-20-4-2-5-21(16-20)19-35/h2-11,16-17,35H,12-15,18-19H2,1H3,(H,30,36)(H,29,31,32).
What are the key properties of N-[[3-(hydroxymethyl)phenyl]methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
N-[[3-(hydroxymethyl)phenyl]methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide has a molecular weight of 514.66 g/mol, XLogP of 4.12, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(hydroxymethyl)phenyl]methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 59777084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).