N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

C23H28ClN5O3 — CID 142942828

About N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (PubChem CID 142942828) has the molecular formula C23H28ClN5O3 and a molecular weight of 457.96 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
• PubChem CID: 142942828
• Molecular Formula: C23H28ClN5O3
• Molecular Weight: 457.96 g/mol
• Exact Mass: 457.19
• IUPAC Name: N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
• SMILES: CC[C@@H](CO)Nc1nccc(-c2c(C)[nH]c(C(=O)NC(CO)c3cccc(Cl)c3)c2C)n1
• InChI: InChI=1S/C23H28ClN5O3/c1-4-17(11-30)27-23-25-9-8-18(29-23)20-13(2)21(26-14(20)3)22(32)28-19(12-31)15-6-5-7-16(24)10-15/h5-10,17,19,26,30-31H,4,11-12H2,1-3H3,(H,28,32)(H,25,27,29)/t17-,19?/m0/s1
• InChIKey: OIKWYDADRLTPBS-KKFHFHRHSA-N
• XLogP: 3.39
• TPSA: 123.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.96
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?

The IUPAC name of N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (CID 142942828) is N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.

What is the SMILES notation for N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?

The canonical SMILES for N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is CC[C@@H](CO)Nc1nccc(-c2c(C)[nH]c(C(=O)NC(CO)c3cccc(Cl)c3)c2C)n1.

What is the InChIKey of N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?

The InChIKey is OIKWYDADRLTPBS-KKFHFHRHSA-N. The full InChI is InChI=1S/C23H28ClN5O3/c1-4-17(11-30)27-23-25-9-8-18(29-23)20-13(2)21(26-14(20)3)22(32)28-19(12-31)15-6-5-7-16(24)10-15/h5-10,17,19,26,30-31H,4,11-12H2,1-3H3,(H,28,32)(H,25,27,29)/t17-,19?/m0/s1.

What are the key properties of N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?

N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide has a molecular weight of 457.96 g/mol, XLogP of 3.39, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 142942828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).