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

C25H21N5O2S — CID 59468403

IUPACN-[cyano(phenyl)methyl]-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
SMILESCC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)NC(C#N)c4ccccc4)s3)n2)c1
InChIInChI=1S/C25H21N5O2S/c1-16(31)18-8-5-9-19(14-18)28-25-27-13-12-20(30-25)22-10-11-23(33-22)24(32)29-21(15-26)17-6-3-2-4-7-17/h2-14,16,21,31H,1H3,(H,29,32)(H,27,28,30)
InChIKeyFAZROESBTHDKET-UHFFFAOYSA-N
MW455.54 g/mol
LogP5.00
Rot. Bonds7

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

N-[cyano(phenyl)methyl]-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide (PubChem CID 59468403) has the molecular formula C25H21N5O2S and a molecular weight of 455.54 g/mol. Its IUPAC name is N-[cyano(phenyl)methyl]-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[cyano(phenyl)methyl]-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
PubChem CID59468403
Molecular FormulaC25H21N5O2S
Molecular Weight455.54 g/mol
Exact Mass455.14
IUPAC NameN-[cyano(phenyl)methyl]-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
SMILESCC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)NC(C#N)c4ccccc4)s3)n2)c1
InChIInChI=1S/C25H21N5O2S/c1-16(31)18-8-5-9-19(14-18)28-25-27-13-12-20(30-25)22-10-11-23(33-22)24(32)29-21(15-26)17-6-3-2-4-7-17/h2-14,16,21,31H,1H3,(H,29,32)(H,27,28,30)
InChIKeyFAZROESBTHDKET-UHFFFAOYSA-N
XLogP5.00
TPSA110.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[cyano(phenyl)methyl]-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
The IUPAC name of N-[cyano(phenyl)methyl]-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide (CID 59468403) is N-[cyano(phenyl)methyl]-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[cyano(phenyl)methyl]-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[cyano(phenyl)methyl]-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide is CC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)NC(C#N)c4ccccc4)s3)n2)c1.
What is the InChIKey of N-[cyano(phenyl)methyl]-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
The InChIKey is FAZROESBTHDKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2S/c1-16(31)18-8-5-9-19(14-18)28-25-27-13-12-20(30-25)22-10-11-23(33-22)24(32)29-21(15-26)17-6-3-2-4-7-17/h2-14,16,21,31H,1H3,(H,29,32)(H,27,28,30).
What are the key properties of N-[cyano(phenyl)methyl]-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
N-[cyano(phenyl)methyl]-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide has a molecular weight of 455.54 g/mol, XLogP of 5.00, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano(phenyl)methyl]-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 59468403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).