[8-[[5-amino-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone

C27H33N9O2 — CID 170171733

About [8-[[5-amino-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone

[8-[[5-amino-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone (PubChem CID 170171733) has the molecular formula C27H33N9O2 and a molecular weight of 515.62 g/mol. Its IUPAC name is [8-[[5-amino-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone.

Molecular Properties

• Compound Name: [8-[[5-amino-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone
• PubChem CID: 170171733
• Molecular Formula: C27H33N9O2
• Molecular Weight: 515.62 g/mol
• Exact Mass: 515.28
• IUPAC Name: [8-[[5-amino-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone
• SMILES: CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ccc(C(=O)N4CC5(CNC5)C4)c4cccnc34)c12
• InChI: InChI=1S/C27H33N9O2/c1-2-4-18(8-10-37)32-24-23-21(33-26(28)34-24)11-31-36(23)12-17-6-7-20(19-5-3-9-30-22(17)19)25(38)35-15-27(16-35)13-29-14-27/h3,5-7,9,11,18,29,37H,2,4,8,10,12-16H2,1H3,(H3,28,32,33,34)/t18-/m0/s1
• InChIKey: DOMHNSRIMKVWEO-SFHVURJKSA-N
• XLogP: 2.01
• TPSA: 147.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.62
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [8-[[5-amino-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone?

The IUPAC name of [8-[[5-amino-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone (CID 170171733) is [8-[[5-amino-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone.

What is the SMILES notation for [8-[[5-amino-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone?

The canonical SMILES for [8-[[5-amino-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone is CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ccc(C(=O)N4CC5(CNC5)C4)c4cccnc34)c12.

What is the InChIKey of [8-[[5-amino-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone?

The InChIKey is DOMHNSRIMKVWEO-SFHVURJKSA-N. The full InChI is InChI=1S/C27H33N9O2/c1-2-4-18(8-10-37)32-24-23-21(33-26(28)34-24)11-31-36(23)12-17-6-7-20(19-5-3-9-30-22(17)19)25(38)35-15-27(16-35)13-29-14-27/h3,5-7,9,11,18,29,37H,2,4,8,10,12-16H2,1H3,(H3,28,32,33,34)/t18-/m0/s1.

What are the key properties of [8-[[5-amino-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone?

[8-[[5-amino-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone has a molecular weight of 515.62 g/mol, XLogP of 2.01, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[[5-amino-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone is sourced from PubChem (CID 170171733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).