(2S)-1-[[4-[3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol

C20H25N7O — CID 25181608

About (2S)-1-[[4-[3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol

(2S)-1-[[4-[3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol (PubChem CID 25181608) has the molecular formula C20H25N7O and a molecular weight of 379.47 g/mol. Its IUPAC name is (2S)-1-[[4-[3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[[4-[3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol
• PubChem CID: 25181608
• Molecular Formula: C20H25N7O
• Molecular Weight: 379.47 g/mol
• Exact Mass: 379.21
• IUPAC Name: (2S)-1-[[4-[3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol
• SMILES: CC(C)n1cc(-c2ccnc(NC[C@H](C)O)n2)c(-c2cnc3c(c2)CCN3)n1
• InChI: InChI=1S/C20H25N7O/c1-12(2)27-11-16(17-5-7-22-20(25-17)24-9-13(3)28)18(26-27)15-8-14-4-6-21-19(14)23-10-15/h5,7-8,10-13,28H,4,6,9H2,1-3H3,(H,21,23)(H,22,24,25)/t13-/m0/s1
• InChIKey: FLYYJQKNTICKHF-ZDUSSCGKSA-N
• XLogP: 2.74
• TPSA: 100.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.47
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[[4-[3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol (CID 25181608) is (2S)-1-[[4-[3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol.

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

The canonical SMILES for (2S)-1-[[4-[3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol is CC(C)n1cc(-c2ccnc(NC[C@H](C)O)n2)c(-c2cnc3c(c2)CCN3)n1.

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

The InChIKey is FLYYJQKNTICKHF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H25N7O/c1-12(2)27-11-16(17-5-7-22-20(25-17)24-9-13(3)28)18(26-27)15-8-14-4-6-21-19(14)23-10-15/h5,7-8,10-13,28H,4,6,9H2,1-3H3,(H,21,23)(H,22,24,25)/t13-/m0/s1.

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

(2S)-1-[[4-[3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol has a molecular weight of 379.47 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[4-[3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol is sourced from PubChem (CID 25181608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).