(3S)-3-[[5-amino-1-[[3-methoxy-5-(7-propan-2-yl-7-azaspiro[3.5]non-2-en-2-yl)-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol

C29H42N8O2 — CID 166685044

About (3S)-3-[[5-amino-1-[[3-methoxy-5-(7-propan-2-yl-7-azaspiro[3.5]non-2-en-2-yl)-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol

(3S)-3-[[5-amino-1-[[3-methoxy-5-(7-propan-2-yl-7-azaspiro[3.5]non-2-en-2-yl)-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol (PubChem CID 166685044) has the molecular formula C29H42N8O2 and a molecular weight of 534.71 g/mol. Its IUPAC name is (3S)-3-[[5-amino-1-[[3-methoxy-5-(7-propan-2-yl-7-azaspiro[3.5]non-2-en-2-yl)-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol.

Molecular Properties

• Compound Name: (3S)-3-[[5-amino-1-[[3-methoxy-5-(7-propan-2-yl-7-azaspiro[3.5]non-2-en-2-yl)-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol
• PubChem CID: 166685044
• Molecular Formula: C29H42N8O2
• Molecular Weight: 534.71 g/mol
• Exact Mass: 534.34
• IUPAC Name: (3S)-3-[[5-amino-1-[[3-methoxy-5-(7-propan-2-yl-7-azaspiro[3.5]non-2-en-2-yl)-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol
• SMILES: CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4=CC5(CCN(C(C)C)CC5)C4)cc3OC)c12
• InChI: InChI=1S/C29H42N8O2/c1-5-6-22(7-12-38)33-27-26-23(34-28(30)35-27)17-32-37(26)18-24-25(39-4)13-20(16-31-24)21-14-29(15-21)8-10-36(11-9-29)19(2)3/h13-14,16-17,19,22,38H,5-12,15,18H2,1-4H3,(H3,30,33,34,35)/t22-/m0/s1
• InChIKey: XPVSJDHDRXMYNB-QFIPXVFZSA-N
• XLogP: 4.10
• TPSA: 127.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.71
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-amino-1-[[3-methoxy-5-(7-propan-2-yl-7-azaspiro[3.5]non-2-en-2-yl)-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol?

The IUPAC name of (3S)-3-[[5-amino-1-[[3-methoxy-5-(7-propan-2-yl-7-azaspiro[3.5]non-2-en-2-yl)-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol (CID 166685044) is (3S)-3-[[5-amino-1-[[3-methoxy-5-(7-propan-2-yl-7-azaspiro[3.5]non-2-en-2-yl)-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol.

What is the SMILES notation for (3S)-3-[[5-amino-1-[[3-methoxy-5-(7-propan-2-yl-7-azaspiro[3.5]non-2-en-2-yl)-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol?

The canonical SMILES for (3S)-3-[[5-amino-1-[[3-methoxy-5-(7-propan-2-yl-7-azaspiro[3.5]non-2-en-2-yl)-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol is CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4=CC5(CCN(C(C)C)CC5)C4)cc3OC)c12.

What is the InChIKey of (3S)-3-[[5-amino-1-[[3-methoxy-5-(7-propan-2-yl-7-azaspiro[3.5]non-2-en-2-yl)-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol?

The InChIKey is XPVSJDHDRXMYNB-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H42N8O2/c1-5-6-22(7-12-38)33-27-26-23(34-28(30)35-27)17-32-37(26)18-24-25(39-4)13-20(16-31-24)21-14-29(15-21)8-10-36(11-9-29)19(2)3/h13-14,16-17,19,22,38H,5-12,15,18H2,1-4H3,(H3,30,33,34,35)/t22-/m0/s1.

What are the key properties of (3S)-3-[[5-amino-1-[[3-methoxy-5-(7-propan-2-yl-7-azaspiro[3.5]non-2-en-2-yl)-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol?

(3S)-3-[[5-amino-1-[[3-methoxy-5-(7-propan-2-yl-7-azaspiro[3.5]non-2-en-2-yl)-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol has a molecular weight of 534.71 g/mol, XLogP of 4.10, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[5-amino-1-[[3-methoxy-5-(7-propan-2-yl-7-azaspiro[3.5]non-2-en-2-yl)-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol is sourced from PubChem (CID 166685044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).