1-[[4-(3-fluoroazetidine-1-carbonyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile

C24H25FN8O2 — CID 121426677

About 1-[[4-(3-fluoroazetidine-1-carbonyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile

1-[[4-(3-fluoroazetidine-1-carbonyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile (PubChem CID 121426677) has the molecular formula C24H25FN8O2 and a molecular weight of 476.52 g/mol. Its IUPAC name is 1-[[4-(3-fluoroazetidine-1-carbonyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[[4-(3-fluoroazetidine-1-carbonyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile
• PubChem CID: 121426677
• Molecular Formula: C24H25FN8O2
• Molecular Weight: 476.52 g/mol
• Exact Mass: 476.21
• IUPAC Name: 1-[[4-(3-fluoroazetidine-1-carbonyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile
• SMILES: N#CC1(COc2nc(C(=O)N3CC(F)C3)cc(N3CCC(c4[nH]nc5ncccc45)CC3)n2)CC1
• InChI: InChI=1S/C24H25FN8O2/c25-16-11-33(12-16)22(34)18-10-19(29-23(28-18)35-14-24(13-26)5-6-24)32-8-3-15(4-9-32)20-17-2-1-7-27-21(17)31-30-20/h1-2,7,10,15-16H,3-6,8-9,11-12,14H2,(H,27,30,31)
• InChIKey: ZVDNFQCMWBLYFM-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 123.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.52
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-fluoroazetidine-1-carbonyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[[4-(3-fluoroazetidine-1-carbonyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile (CID 121426677) is 1-[[4-(3-fluoroazetidine-1-carbonyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[[4-(3-fluoroazetidine-1-carbonyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[[4-(3-fluoroazetidine-1-carbonyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile is N#CC1(COc2nc(C(=O)N3CC(F)C3)cc(N3CCC(c4[nH]nc5ncccc45)CC3)n2)CC1.

What is the InChIKey of 1-[[4-(3-fluoroazetidine-1-carbonyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile?

The InChIKey is ZVDNFQCMWBLYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN8O2/c25-16-11-33(12-16)22(34)18-10-19(29-23(28-18)35-14-24(13-26)5-6-24)32-8-3-15(4-9-32)20-17-2-1-7-27-21(17)31-30-20/h1-2,7,10,15-16H,3-6,8-9,11-12,14H2,(H,27,30,31).

What are the key properties of 1-[[4-(3-fluoroazetidine-1-carbonyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile?

1-[[4-(3-fluoroazetidine-1-carbonyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile has a molecular weight of 476.52 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(3-fluoroazetidine-1-carbonyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 121426677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).