(2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol

C22H24ClN7O2 — CID 25182151

About (2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol

(2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol (PubChem CID 25182151) has the molecular formula C22H24ClN7O2 and a molecular weight of 453.93 g/mol. Its IUPAC name is (2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol
• PubChem CID: 25182151
• Molecular Formula: C22H24ClN7O2
• Molecular Weight: 453.93 g/mol
• Exact Mass: 453.17
• IUPAC Name: (2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol
• SMILES: C[C@H](O)CNc1nccc(-c2cn(CC3(C)COC3)nc2-c2cnc3[nH]cc(Cl)c3c2)n1
• InChI: InChI=1S/C22H24ClN7O2/c1-13(31)6-27-21-24-4-3-18(28-21)16-9-30(10-22(2)11-32-12-22)29-19(16)14-5-15-17(23)8-26-20(15)25-7-14/h3-5,7-9,13,31H,6,10-12H2,1-2H3,(H,25,26)(H,24,27,28)/t13-/m0/s1
• InChIKey: UQHBCIIGBIEFRW-ZDUSSCGKSA-N
• XLogP: 3.37
• TPSA: 113.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.93
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol?

The IUPAC name of (2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol (CID 25182151) is (2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol.

What is the SMILES notation for (2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol?

The canonical SMILES for (2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol is C[C@H](O)CNc1nccc(-c2cn(CC3(C)COC3)nc2-c2cnc3[nH]cc(Cl)c3c2)n1.

What is the InChIKey of (2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol?

The InChIKey is UQHBCIIGBIEFRW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H24ClN7O2/c1-13(31)6-27-21-24-4-3-18(28-21)16-9-30(10-22(2)11-32-12-22)29-19(16)14-5-15-17(23)8-26-20(15)25-7-14/h3-5,7-9,13,31H,6,10-12H2,1-2H3,(H,25,26)(H,24,27,28)/t13-/m0/s1.

What are the key properties of (2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol?

(2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol has a molecular weight of 453.93 g/mol, XLogP of 3.37, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol is sourced from PubChem (CID 25182151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).