N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide

C21H21N5O2 — CID 59767822

About N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide

N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide (PubChem CID 59767822) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide
• PubChem CID: 59767822
• Molecular Formula: C21H21N5O2
• Molecular Weight: 375.43 g/mol
• Exact Mass: 375.17
• IUPAC Name: N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide
• SMILES: Cc1cccc([C@@H](CO)NC(=O)c2cc(-c3ncnc4c3ccn4C)c[nH]2)c1
• InChI: InChI=1S/C21H21N5O2/c1-13-4-3-5-14(8-13)18(11-27)25-21(28)17-9-15(10-22-17)19-16-6-7-26(2)20(16)24-12-23-19/h3-10,12,18,22,27H,11H2,1-2H3,(H,25,28)/t18-/m1/s1
• InChIKey: LLGQUZCHBQMEDG-GOSISDBHSA-N
• XLogP: 2.74
• TPSA: 95.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.43
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide?

The IUPAC name of N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide (CID 59767822) is N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide.

What is the SMILES notation for N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide?

The canonical SMILES for N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide is Cc1cccc([C@@H](CO)NC(=O)c2cc(-c3ncnc4c3ccn4C)c[nH]2)c1.

What is the InChIKey of N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide?

The InChIKey is LLGQUZCHBQMEDG-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-13-4-3-5-14(8-13)18(11-27)25-21(28)17-9-15(10-22-17)19-16-6-7-26(2)20(16)24-12-23-19/h3-10,12,18,22,27H,11H2,1-2H3,(H,25,28)/t18-/m1/s1.

What are the key properties of N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide?

N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide has a molecular weight of 375.43 g/mol, XLogP of 2.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 59767822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).