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

C24H29N5O2S — CID 59468557

IUPAC5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]thiophene-2-carboxamide
SMILESCC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)NCCC4CCCN4C)s3)n2)c1
InChIInChI=1S/C24H29N5O2S/c1-16(30)17-5-3-6-18(15-17)27-24-26-13-11-20(28-24)21-8-9-22(32-21)23(31)25-12-10-19-7-4-14-29(19)2/h3,5-6,8-9,11,13,15-16,19,30H,4,7,10,12,14H2,1-2H3,(H,25,31)(H,26,27,28)
InChIKeySMJGOEOAHYZRHJ-UHFFFAOYSA-N
MW451.60 g/mol
LogP4.22
Rot. Bonds8

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

5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]thiophene-2-carboxamide (PubChem CID 59468557) has the molecular formula C24H29N5O2S and a molecular weight of 451.60 g/mol. Its IUPAC name is 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]thiophene-2-carboxamide
PubChem CID59468557
Molecular FormulaC24H29N5O2S
Molecular Weight451.60 g/mol
Exact Mass451.20
IUPAC Name5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]thiophene-2-carboxamide
SMILESCC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)NCCC4CCCN4C)s3)n2)c1
InChIInChI=1S/C24H29N5O2S/c1-16(30)17-5-3-6-18(15-17)27-24-26-13-11-20(28-24)21-8-9-22(32-21)23(31)25-12-10-19-7-4-14-29(19)2/h3,5-6,8-9,11,13,15-16,19,30H,4,7,10,12,14H2,1-2H3,(H,25,31)(H,26,27,28)
InChIKeySMJGOEOAHYZRHJ-UHFFFAOYSA-N
XLogP4.22
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.60
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]thiophene-2-carboxamide?
The IUPAC name of 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]thiophene-2-carboxamide (CID 59468557) is 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]thiophene-2-carboxamide is CC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)NCCC4CCCN4C)s3)n2)c1.
What is the InChIKey of 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]thiophene-2-carboxamide?
The InChIKey is SMJGOEOAHYZRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2S/c1-16(30)17-5-3-6-18(15-17)27-24-26-13-11-20(28-24)21-8-9-22(32-21)23(31)25-12-10-19-7-4-14-29(19)2/h3,5-6,8-9,11,13,15-16,19,30H,4,7,10,12,14H2,1-2H3,(H,25,31)(H,26,27,28).
What are the key properties of 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]thiophene-2-carboxamide?
5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]thiophene-2-carboxamide has a molecular weight of 451.60 g/mol, XLogP of 4.22, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 59468557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).