4-[5-chloro-2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]thiophene-2-carboxamide

C23H19Cl2N5O2S — CID 177376601

IUPAC4-[5-chloro-2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]thiophene-2-carboxamide
SMILESCc1cc(Nc2ncc(Cl)c(-c3csc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c3)n2)ccn1
InChIInChI=1S/C23H19Cl2N5O2S/c1-13-7-17(5-6-26-13)28-23-27-10-18(25)21(30-23)15-9-20(33-12-15)22(32)29-19(11-31)14-3-2-4-16(24)8-14/h2-10,12,19,31H,11H2,1H3,(H,29,32)(H,26,27,28,30)/t19-/m1/s1
InChIKeyGXFXDLWUHXTPMX-LJQANCHMSA-N
MW500.41 g/mol
LogP5.42
Rot. Bonds7

About 4-[5-chloro-2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]thiophene-2-carboxamide

4-[5-chloro-2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]thiophene-2-carboxamide (PubChem CID 177376601) has the molecular formula C23H19Cl2N5O2S and a molecular weight of 500.41 g/mol. Its IUPAC name is 4-[5-chloro-2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-[5-chloro-2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]thiophene-2-carboxamide
PubChem CID177376601
Molecular FormulaC23H19Cl2N5O2S
Molecular Weight500.41 g/mol
Exact Mass499.06
IUPAC Name4-[5-chloro-2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]thiophene-2-carboxamide
SMILESCc1cc(Nc2ncc(Cl)c(-c3csc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c3)n2)ccn1
InChIInChI=1S/C23H19Cl2N5O2S/c1-13-7-17(5-6-26-13)28-23-27-10-18(25)21(30-23)15-9-20(33-12-15)22(32)29-19(11-31)14-3-2-4-16(24)8-14/h2-10,12,19,31H,11H2,1H3,(H,29,32)(H,26,27,28,30)/t19-/m1/s1
InChIKeyGXFXDLWUHXTPMX-LJQANCHMSA-N
XLogP5.42
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.41
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]thiophene-2-carboxamide?
The IUPAC name of 4-[5-chloro-2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]thiophene-2-carboxamide (CID 177376601) is 4-[5-chloro-2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]thiophene-2-carboxamide.
What is the SMILES notation for 4-[5-chloro-2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]thiophene-2-carboxamide?
The canonical SMILES for 4-[5-chloro-2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]thiophene-2-carboxamide is Cc1cc(Nc2ncc(Cl)c(-c3csc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c3)n2)ccn1.
What is the InChIKey of 4-[5-chloro-2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]thiophene-2-carboxamide?
The InChIKey is GXFXDLWUHXTPMX-LJQANCHMSA-N. The full InChI is InChI=1S/C23H19Cl2N5O2S/c1-13-7-17(5-6-26-13)28-23-27-10-18(25)21(30-23)15-9-20(33-12-15)22(32)29-19(11-31)14-3-2-4-16(24)8-14/h2-10,12,19,31H,11H2,1H3,(H,29,32)(H,26,27,28,30)/t19-/m1/s1.
What are the key properties of 4-[5-chloro-2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]thiophene-2-carboxamide?
4-[5-chloro-2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]thiophene-2-carboxamide has a molecular weight of 500.41 g/mol, XLogP of 5.42, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]thiophene-2-carboxamide is sourced from PubChem (CID 177376601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).