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4-[5-chloro-2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]thiophene-2-carboxamide

C23H20ClN5O2S — CID 171391875

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[5-chloro-2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]thiophene-2-carboxamide
SMILESCc1cc(Nc2ncc(Cl)c(-c3csc(C(=O)N[C@H](CO)c4ccccc4)c3)n2)ccn1
InChIInChI=1S/C23H20ClN5O2S/c1-14-9-17(7-8-25-14)27-23-26-11-18(24)21(29-23)16-10-20(32-13-16)22(31)28-19(12-30)15-5-3-2-4-6-15/h2-11,13,19,30H,12H2,1H3,(H,28,31)(H,25,26,27,29)/t19-/m1/s1
InChIKeyKJXLOFYRZSSMJF-LJQANCHMSA-N
MW465.97 g/mol
LogP4.77
Rot. Bonds7

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

4-[5-chloro-2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]thiophene-2-carboxamide (PubChem CID 171391875) has the molecular formula C23H20ClN5O2S and a molecular weight of 465.97 g/mol. Its IUPAC name is 4-[5-chloro-2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-[5-chloro-2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]thiophene-2-carboxamide
PubChem CID171391875
Molecular FormulaC23H20ClN5O2S
Molecular Weight465.97 g/mol
Exact Mass465.10
IUPAC Name4-[5-chloro-2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]thiophene-2-carboxamide
SMILESCc1cc(Nc2ncc(Cl)c(-c3csc(C(=O)N[C@H](CO)c4ccccc4)c3)n2)ccn1
InChIInChI=1S/C23H20ClN5O2S/c1-14-9-17(7-8-25-14)27-23-26-11-18(24)21(29-23)16-10-20(32-13-16)22(31)28-19(12-30)15-5-3-2-4-6-15/h2-11,13,19,30H,12H2,1H3,(H,28,31)(H,25,26,27,29)/t19-/m1/s1
InChIKeyKJXLOFYRZSSMJF-LJQANCHMSA-N
XLogP4.77
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.97
LogP ≤ 54.77
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)-2-hydroxy-1-phenylethyl]thiophene-2-carboxamide?
The IUPAC name of 4-[5-chloro-2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]thiophene-2-carboxamide (CID 171391875) is 4-[5-chloro-2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]thiophene-2-carboxamide.
What is the SMILES notation for 4-[5-chloro-2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]thiophene-2-carboxamide?
The canonical SMILES for 4-[5-chloro-2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]thiophene-2-carboxamide is Cc1cc(Nc2ncc(Cl)c(-c3csc(C(=O)N[C@H](CO)c4ccccc4)c3)n2)ccn1.
What is the InChIKey of 4-[5-chloro-2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]thiophene-2-carboxamide?
The InChIKey is KJXLOFYRZSSMJF-LJQANCHMSA-N. The full InChI is InChI=1S/C23H20ClN5O2S/c1-14-9-17(7-8-25-14)27-23-26-11-18(24)21(29-23)16-10-20(32-13-16)22(31)28-19(12-30)15-5-3-2-4-6-15/h2-11,13,19,30H,12H2,1H3,(H,28,31)(H,25,26,27,29)/t19-/m1/s1.
What are the key properties of 4-[5-chloro-2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]thiophene-2-carboxamide?
4-[5-chloro-2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]thiophene-2-carboxamide has a molecular weight of 465.97 g/mol, XLogP of 4.77, 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)-2-hydroxy-1-phenylethyl]thiophene-2-carboxamide is sourced from PubChem (CID 171391875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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