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

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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Launch Full Analysis

Related Compounds

(3S)-3-[[5-amino-1-[(3-methoxy-5-piperazin-1-yl-2-pyridinyl)methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol
CID 165370878
(3R,4S)-4-[[3-[[5-amino-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-4-methoxyphenyl]methylamino]oxolan-3-ol
CID 175878012
methyl N-[1-[[5-[[(1S,4S)-5-(2-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-methoxy-2-pyridinyl]methyl]-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate
CID 165370780
1-[(3-methoxy-5-piperidin-4-yl-2-pyridinyl)methyl]-7-N-(spiro[2.3]hexan-5-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 156813398
tert-butyl 2-(5-amino-6-methoxy-3-pyridinyl)pyrrolidine-1-carboxylate
CID 115053100
tert-butyl 2-(3,4-dimethoxyphenyl)piperidine-1-carboxylate
CID 102390009
1-[[3-methoxy-5-[1-(1-propan-2-ylazetidin-3-yl)piperidin-4-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 156813453
tert-butyl 2-(6-methoxy-5-methyl-3-pyridinyl)pyrrolidine-1-carboxylate
CID 102542392
tert-butyl 2-[6-(ethylamino)-3-pyridinyl]piperidine-1-carboxylate
CID 102540049
tert-butyl 2-(3-amino-5-fluorophenyl)piperidine-1-carboxylate
CID 172593674
tert-butyl 2-[4-(chloromethyl)-3-methoxyphenyl]pyrrolidine-1-carboxylate
CID 165370801
tert-butyl 2-[6-(propylamino)-3-pyridinyl]pyrrolidine-1-carboxylate
CID 102540097

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).