2-[[2-(2,2-difluoropropoxy)-3-pyridinyl]methylamino]-4-[(2-hydroxy-2-methylspiro[3.3]heptan-6-ylidene)amino]pyrimidine-5-carbonitrile

C22H24F2N6O2 — CID 144872348

About 2-[[2-(2,2-difluoropropoxy)-3-pyridinyl]methylamino]-4-[(2-hydroxy-2-methylspiro[3.3]heptan-6-ylidene)amino]pyrimidine-5-carbonitrile

2-[[2-(2,2-difluoropropoxy)-3-pyridinyl]methylamino]-4-[(2-hydroxy-2-methylspiro[3.3]heptan-6-ylidene)amino]pyrimidine-5-carbonitrile (PubChem CID 144872348) has the molecular formula C22H24F2N6O2 and a molecular weight of 442.47 g/mol. Its IUPAC name is 2-[[2-(2,2-difluoropropoxy)-3-pyridinyl]methylamino]-4-[(2-hydroxy-2-methylspiro[3.3]heptan-6-ylidene)amino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[2-(2,2-difluoropropoxy)-3-pyridinyl]methylamino]-4-[(2-hydroxy-2-methylspiro[3.3]heptan-6-ylidene)amino]pyrimidine-5-carbonitrile
• PubChem CID: 144872348
• Molecular Formula: C22H24F2N6O2
• Molecular Weight: 442.47 g/mol
• Exact Mass: 442.19
• IUPAC Name: 2-[[2-(2,2-difluoropropoxy)-3-pyridinyl]methylamino]-4-[(2-hydroxy-2-methylspiro[3.3]heptan-6-ylidene)amino]pyrimidine-5-carbonitrile
• SMILES: CC(F)(F)COc1ncccc1CNc1ncc(C#N)c(N=C2CC3(C2)CC(C)(O)C3)n1
• InChI: InChI=1S/C22H24F2N6O2/c1-20(31)11-22(12-20)6-16(7-22)29-17-15(8-25)10-28-19(30-17)27-9-14-4-3-5-26-18(14)32-13-21(2,23)24/h3-5,10,31H,6-7,9,11-13H2,1-2H3,(H,27,28,30)/b29-16-
• InChIKey: ZBCRNKFCAGGIKK-MWLSYYOVSA-N
• XLogP: 3.79
• TPSA: 116.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.47
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,2-difluoropropoxy)-3-pyridinyl]methylamino]-4-[(2-hydroxy-2-methylspiro[3.3]heptan-6-ylidene)amino]pyrimidine-5-carbonitrile?

The IUPAC name of 2-[[2-(2,2-difluoropropoxy)-3-pyridinyl]methylamino]-4-[(2-hydroxy-2-methylspiro[3.3]heptan-6-ylidene)amino]pyrimidine-5-carbonitrile (CID 144872348) is 2-[[2-(2,2-difluoropropoxy)-3-pyridinyl]methylamino]-4-[(2-hydroxy-2-methylspiro[3.3]heptan-6-ylidene)amino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[[2-(2,2-difluoropropoxy)-3-pyridinyl]methylamino]-4-[(2-hydroxy-2-methylspiro[3.3]heptan-6-ylidene)amino]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-[[2-(2,2-difluoropropoxy)-3-pyridinyl]methylamino]-4-[(2-hydroxy-2-methylspiro[3.3]heptan-6-ylidene)amino]pyrimidine-5-carbonitrile is CC(F)(F)COc1ncccc1CNc1ncc(C#N)c(N=C2CC3(C2)CC(C)(O)C3)n1.

What is the InChIKey of 2-[[2-(2,2-difluoropropoxy)-3-pyridinyl]methylamino]-4-[(2-hydroxy-2-methylspiro[3.3]heptan-6-ylidene)amino]pyrimidine-5-carbonitrile?

The InChIKey is ZBCRNKFCAGGIKK-MWLSYYOVSA-N. The full InChI is InChI=1S/C22H24F2N6O2/c1-20(31)11-22(12-20)6-16(7-22)29-17-15(8-25)10-28-19(30-17)27-9-14-4-3-5-26-18(14)32-13-21(2,23)24/h3-5,10,31H,6-7,9,11-13H2,1-2H3,(H,27,28,30)/b29-16-.

What are the key properties of 2-[[2-(2,2-difluoropropoxy)-3-pyridinyl]methylamino]-4-[(2-hydroxy-2-methylspiro[3.3]heptan-6-ylidene)amino]pyrimidine-5-carbonitrile?

2-[[2-(2,2-difluoropropoxy)-3-pyridinyl]methylamino]-4-[(2-hydroxy-2-methylspiro[3.3]heptan-6-ylidene)amino]pyrimidine-5-carbonitrile has a molecular weight of 442.47 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(2,2-difluoropropoxy)-3-pyridinyl]methylamino]-4-[(2-hydroxy-2-methylspiro[3.3]heptan-6-ylidene)amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 144872348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).