[4-[[4-[[5-amino-7-[(2-fluorospiro[2.3]hexan-5-yl)methylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-(1-methylcyclopropyl)methanone

C30H39FN8O2 — CID 166684835

About [4-[[4-[[5-amino-7-[(2-fluorospiro[2.3]hexan-5-yl)methylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-(1-methylcyclopropyl)methanone

[4-[[4-[[5-amino-7-[(2-fluorospiro[2.3]hexan-5-yl)methylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-(1-methylcyclopropyl)methanone (PubChem CID 166684835) has the molecular formula C30H39FN8O2 and a molecular weight of 562.69 g/mol. Its IUPAC name is [4-[[4-[[5-amino-7-[(2-fluorospiro[2.3]hexan-5-yl)methylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-(1-methylcyclopropyl)methanone.

Molecular Properties

• Compound Name: [4-[[4-[[5-amino-7-[(2-fluorospiro[2.3]hexan-5-yl)methylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-(1-methylcyclopropyl)methanone
• PubChem CID: 166684835
• Molecular Formula: C30H39FN8O2
• Molecular Weight: 562.69 g/mol
• Exact Mass: 562.32
• IUPAC Name: [4-[[4-[[5-amino-7-[(2-fluorospiro[2.3]hexan-5-yl)methylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-(1-methylcyclopropyl)methanone
• SMILES: COc1cc(CN2CCN(C(=O)C3(C)CC3)CC2)ccc1Cn1ncc2nc(N)nc(NCC3CC4(C3)CC4F)c21
• InChI: InChI=1S/C30H39FN8O2/c1-29(5-6-29)27(40)38-9-7-37(8-10-38)17-19-3-4-21(23(11-19)41-2)18-39-25-22(16-34-39)35-28(32)36-26(25)33-15-20-12-30(13-20)14-24(30)31/h3-4,11,16,20,24H,5-10,12-15,17-18H2,1-2H3,(H3,32,33,35,36)
• InChIKey: OXDOEKQKXQBTNO-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 114.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.69
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[5-amino-7-[(2-fluorospiro[2.3]hexan-5-yl)methylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-(1-methylcyclopropyl)methanone?

The IUPAC name of [4-[[4-[[5-amino-7-[(2-fluorospiro[2.3]hexan-5-yl)methylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-(1-methylcyclopropyl)methanone (CID 166684835) is [4-[[4-[[5-amino-7-[(2-fluorospiro[2.3]hexan-5-yl)methylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-(1-methylcyclopropyl)methanone.

What is the SMILES notation for [4-[[4-[[5-amino-7-[(2-fluorospiro[2.3]hexan-5-yl)methylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-(1-methylcyclopropyl)methanone?

The canonical SMILES for [4-[[4-[[5-amino-7-[(2-fluorospiro[2.3]hexan-5-yl)methylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-(1-methylcyclopropyl)methanone is COc1cc(CN2CCN(C(=O)C3(C)CC3)CC2)ccc1Cn1ncc2nc(N)nc(NCC3CC4(C3)CC4F)c21.

What is the InChIKey of [4-[[4-[[5-amino-7-[(2-fluorospiro[2.3]hexan-5-yl)methylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-(1-methylcyclopropyl)methanone?

The InChIKey is OXDOEKQKXQBTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN8O2/c1-29(5-6-29)27(40)38-9-7-37(8-10-38)17-19-3-4-21(23(11-19)41-2)18-39-25-22(16-34-39)35-28(32)36-26(25)33-15-20-12-30(13-20)14-24(30)31/h3-4,11,16,20,24H,5-10,12-15,17-18H2,1-2H3,(H3,32,33,35,36).

What are the key properties of [4-[[4-[[5-amino-7-[(2-fluorospiro[2.3]hexan-5-yl)methylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-(1-methylcyclopropyl)methanone?

[4-[[4-[[5-amino-7-[(2-fluorospiro[2.3]hexan-5-yl)methylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-(1-methylcyclopropyl)methanone has a molecular weight of 562.69 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[[5-amino-7-[(2-fluorospiro[2.3]hexan-5-yl)methylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-(1-methylcyclopropyl)methanone is sourced from PubChem (CID 166684835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).