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Tert-butyl 2-[6-[[5-amino-7-(1-hydroxyhexan-3-ylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidine-1-carboxylate

C28H42N8O4 — CID 156813514

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl 2-[6-[[5-amino-7-(1-hydroxyhexan-3-ylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidine-1-carboxylate
SMILESCCCC(CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCCCN4C(=O)OC(C)(C)C)cc3OC)c12
InChIInChI=1S/C28H42N8O4/c1-6-9-19(11-13-37)32-25-24-20(33-26(29)34-25)16-31-36(24)17-21-23(39-5)14-18(15-30-21)22-10-7-8-12-35(22)27(38)40-28(2,3)4/h14-16,19,22,37H,6-13,17H2,1-5H3,(H3,29,32,33,34)
InChIKeyYCRAZGNLHJEORV-UHFFFAOYSA-N
MW554.70 g/mol
LogP4.29
Rot. Bonds10

About Tert-butyl 2-[6-[[5-amino-7-(1-hydroxyhexan-3-ylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidine-1-carboxylate

Tert-butyl 2-[6-[[5-amino-7-(1-hydroxyhexan-3-ylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidine-1-carboxylate (PubChem CID 156813514) has the molecular formula C28H42N8O4 and a molecular weight of 554.70 g/mol. Its IUPAC name is tert-butyl 2-[6-[[5-amino-7-(1-hydroxyhexan-3-ylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound NameTert-butyl 2-[6-[[5-amino-7-(1-hydroxyhexan-3-ylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidine-1-carboxylate
PubChem CID156813514
Molecular FormulaC28H42N8O4
Molecular Weight554.70 g/mol
Exact Mass554.33
IUPAC Nametert-butyl 2-[6-[[5-amino-7-(1-hydroxyhexan-3-ylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidine-1-carboxylate
SMILESCCCC(CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCCCN4C(=O)OC(C)(C)C)cc3OC)c12
InChIInChI=1S/C28H42N8O4/c1-6-9-19(11-13-37)32-25-24-20(33-26(29)34-25)16-31-36(24)17-21-23(39-5)14-18(15-30-21)22-10-7-8-12-35(22)27(38)40-28(2,3)4/h14-16,19,22,37H,6-13,17H2,1-5H3,(H3,29,32,33,34)
InChIKeyYCRAZGNLHJEORV-UHFFFAOYSA-N
XLogP4.29
TPSA153.54 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.70
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze Tert-butyl 2-[6-[[5-amino-7-(1-hydroxyhexan-3-ylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl 2-[6-[[5-amino-7-(1-hydroxyhexan-3-ylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of Tert-butyl 2-[6-[[5-amino-7-(1-hydroxyhexan-3-ylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidine-1-carboxylate (CID 156813514) is tert-butyl 2-[6-[[5-amino-7-(1-hydroxyhexan-3-ylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for Tert-butyl 2-[6-[[5-amino-7-(1-hydroxyhexan-3-ylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for Tert-butyl 2-[6-[[5-amino-7-(1-hydroxyhexan-3-ylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidine-1-carboxylate is CCCC(CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCCCN4C(=O)OC(C)(C)C)cc3OC)c12.
What is the InChIKey of Tert-butyl 2-[6-[[5-amino-7-(1-hydroxyhexan-3-ylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidine-1-carboxylate?
The InChIKey is YCRAZGNLHJEORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N8O4/c1-6-9-19(11-13-37)32-25-24-20(33-26(29)34-25)16-31-36(24)17-21-23(39-5)14-18(15-30-21)22-10-7-8-12-35(22)27(38)40-28(2,3)4/h14-16,19,22,37H,6-13,17H2,1-5H3,(H3,29,32,33,34).
What are the key properties of Tert-butyl 2-[6-[[5-amino-7-(1-hydroxyhexan-3-ylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidine-1-carboxylate?
Tert-butyl 2-[6-[[5-amino-7-(1-hydroxyhexan-3-ylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidine-1-carboxylate has a molecular weight of 554.70 g/mol, XLogP of 4.29, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 2-[6-[[5-amino-7-(1-hydroxyhexan-3-ylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 156813514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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