(2,2-difluoropropylamino)-[4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]methanol

C22H30F2N8O3 — CID 126683967

About (2,2-difluoropropylamino)-[4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]methanol

(2,2-difluoropropylamino)-[4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]methanol (PubChem CID 126683967) has the molecular formula C22H30F2N8O3 and a molecular weight of 492.53 g/mol. Its IUPAC name is (2,2-difluoropropylamino)-[4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]methanol.

Molecular Properties

• Compound Name: (2,2-difluoropropylamino)-[4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]methanol
• PubChem CID: 126683967
• Molecular Formula: C22H30F2N8O3
• Molecular Weight: 492.53 g/mol
• Exact Mass: 492.24
• IUPAC Name: (2,2-difluoropropylamino)-[4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]methanol
• SMILES: COC[C@@H](C)Oc1nc(C(O)NCC(C)(F)F)nc(N2CCC(c3[nH]nc4ncccc34)CC2)n1
• InChI: InChI=1S/C22H30F2N8O3/c1-13(11-34-3)35-21-28-18(19(33)26-12-22(2,23)24)27-20(29-21)32-9-6-14(7-10-32)16-15-5-4-8-25-17(15)31-30-16/h4-5,8,13-14,19,26,33H,6-7,9-12H2,1-3H3,(H,25,30,31)/t13-,19?/m1/s1
• InChIKey: SRAPMXKLYBDCPM-BSOCMFCZSA-N
• XLogP: 2.18
• TPSA: 134.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.53
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2-difluoropropylamino)-[4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]methanol?

The IUPAC name of (2,2-difluoropropylamino)-[4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]methanol (CID 126683967) is (2,2-difluoropropylamino)-[4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]methanol.

What is the SMILES notation for (2,2-difluoropropylamino)-[4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]methanol?

The canonical SMILES for (2,2-difluoropropylamino)-[4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]methanol is COC[C@@H](C)Oc1nc(C(O)NCC(C)(F)F)nc(N2CCC(c3[nH]nc4ncccc34)CC2)n1.

What is the InChIKey of (2,2-difluoropropylamino)-[4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]methanol?

The InChIKey is SRAPMXKLYBDCPM-BSOCMFCZSA-N. The full InChI is InChI=1S/C22H30F2N8O3/c1-13(11-34-3)35-21-28-18(19(33)26-12-22(2,23)24)27-20(29-21)32-9-6-14(7-10-32)16-15-5-4-8-25-17(15)31-30-16/h4-5,8,13-14,19,26,33H,6-7,9-12H2,1-3H3,(H,25,30,31)/t13-,19?/m1/s1.

What are the key properties of (2,2-difluoropropylamino)-[4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]methanol?

(2,2-difluoropropylamino)-[4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]methanol has a molecular weight of 492.53 g/mol, XLogP of 2.18, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2-difluoropropylamino)-[4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]methanol is sourced from PubChem (CID 126683967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).