2-[(1S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-prop-2-enylpyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetic acid

C22H24ClN5O3 — CID 126686782

About 2-[(1S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-prop-2-enylpyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetic acid

2-[(1S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-prop-2-enylpyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetic acid (PubChem CID 126686782) has the molecular formula C22H24ClN5O3 and a molecular weight of 441.92 g/mol. Its IUPAC name is 2-[(1S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-prop-2-enylpyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-prop-2-enylpyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetic acid
• PubChem CID: 126686782
• Molecular Formula: C22H24ClN5O3
• Molecular Weight: 441.92 g/mol
• Exact Mass: 441.16
• IUPAC Name: 2-[(1S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-prop-2-enylpyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetic acid
• SMILES: C=CCc1cnc(-c2c[nH]c3ncc(Cl)cc23)nc1NC1CCC[C@@](O)(CC(=O)O)C1
• InChI: InChI=1S/C22H24ClN5O3/c1-2-4-13-10-24-21(17-12-26-20-16(17)7-14(23)11-25-20)28-19(13)27-15-5-3-6-22(31,8-15)9-18(29)30/h2,7,10-12,15,31H,1,3-6,8-9H2,(H,25,26)(H,29,30)(H,24,27,28)/t15?,22-/m0/s1
• InChIKey: YUUQSENHEBNLEH-CEISFSOZSA-N
• XLogP: 3.96
• TPSA: 124.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.92
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-prop-2-enylpyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetic acid?

The IUPAC name of 2-[(1S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-prop-2-enylpyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetic acid (CID 126686782) is 2-[(1S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-prop-2-enylpyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetic acid.

What is the SMILES notation for 2-[(1S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-prop-2-enylpyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetic acid?

The canonical SMILES for 2-[(1S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-prop-2-enylpyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetic acid is C=CCc1cnc(-c2c[nH]c3ncc(Cl)cc23)nc1NC1CCC[C@@](O)(CC(=O)O)C1.

What is the InChIKey of 2-[(1S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-prop-2-enylpyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetic acid?

The InChIKey is YUUQSENHEBNLEH-CEISFSOZSA-N. The full InChI is InChI=1S/C22H24ClN5O3/c1-2-4-13-10-24-21(17-12-26-20-16(17)7-14(23)11-25-20)28-19(13)27-15-5-3-6-22(31,8-15)9-18(29)30/h2,7,10-12,15,31H,1,3-6,8-9H2,(H,25,26)(H,29,30)(H,24,27,28)/t15?,22-/m0/s1.

What are the key properties of 2-[(1S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-prop-2-enylpyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetic acid?

2-[(1S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-prop-2-enylpyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetic acid has a molecular weight of 441.92 g/mol, XLogP of 3.96, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-prop-2-enylpyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetic acid is sourced from PubChem (CID 126686782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).