tert-butyl 3-[4-(9-methyl-6-morpholin-4-yl-8-pyridin-4-ylpurin-2-yl)pyrimidin-2-yl]piperidine-1-carboxylate

C29H35N9O3 — CID 162379193

IUPACtert-butyl 3-[4-(9-methyl-6-morpholin-4-yl-8-pyridin-4-ylpurin-2-yl)pyrimidin-2-yl]piperidine-1-carboxylate
SMILESCn1c(-c2ccncc2)nc2c(N3CCOCC3)nc(-c3ccnc(C4CCCN(C(=O)OC(C)(C)C)C4)n3)nc21
InChIInChI=1S/C29H35N9O3/c1-29(2,3)41-28(39)38-13-5-6-20(18-38)23-31-12-9-21(32-23)24-34-26-22(27(35-24)37-14-16-40-17-15-37)33-25(36(26)4)19-7-10-30-11-8-19/h7-12,20H,5-6,13-18H2,1-4H3
InChIKeyWEYMNNRQWGBSLX-UHFFFAOYSA-N
MW557.66 g/mol
LogP3.83
Rot. Bonds4

About tert-butyl 3-[4-(9-methyl-6-morpholin-4-yl-8-pyridin-4-ylpurin-2-yl)pyrimidin-2-yl]piperidine-1-carboxylate

tert-butyl 3-[4-(9-methyl-6-morpholin-4-yl-8-pyridin-4-ylpurin-2-yl)pyrimidin-2-yl]piperidine-1-carboxylate (PubChem CID 162379193) has the molecular formula C29H35N9O3 and a molecular weight of 557.66 g/mol. Its IUPAC name is tert-butyl 3-[4-(9-methyl-6-morpholin-4-yl-8-pyridin-4-ylpurin-2-yl)pyrimidin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(9-methyl-6-morpholin-4-yl-8-pyridin-4-ylpurin-2-yl)pyrimidin-2-yl]piperidine-1-carboxylate
PubChem CID162379193
Molecular FormulaC29H35N9O3
Molecular Weight557.66 g/mol
Exact Mass557.29
IUPAC Nametert-butyl 3-[4-(9-methyl-6-morpholin-4-yl-8-pyridin-4-ylpurin-2-yl)pyrimidin-2-yl]piperidine-1-carboxylate
SMILESCn1c(-c2ccncc2)nc2c(N3CCOCC3)nc(-c3ccnc(C4CCCN(C(=O)OC(C)(C)C)C4)n3)nc21
InChIInChI=1S/C29H35N9O3/c1-29(2,3)41-28(39)38-13-5-6-20(18-38)23-31-12-9-21(32-23)24-34-26-22(27(35-24)37-14-16-40-17-15-37)33-25(36(26)4)19-7-10-30-11-8-19/h7-12,20H,5-6,13-18H2,1-4H3
InChIKeyWEYMNNRQWGBSLX-UHFFFAOYSA-N
XLogP3.83
TPSA124.28 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.66
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 3-[4-(9-methyl-6-morpholin-4-yl-8-pyridin-4-ylpurin-2-yl)pyrimidin-2-yl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-(4-aminopyrimidin-2-yl)piperidine-1-carboxylate
CID 153291320
tert-butyl 3-[1-(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)imidazol-4-yl]piperidine-1-carboxylate
CID 168921768
4-[2-(1-ethylpyrazol-3-yl)-9-methyl-8-pyridin-4-ylpurin-6-yl]morpholine
CID 168921077
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
tert-butyl 4-[4-(4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 168922554
tert-butyl 3-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]piperidine-1-carboxylate
CID 59576852
N'-hydroxy-9-methyl-6-morpholin-4-yl-8-pyridin-4-ylpurine-2-carboximidamide
CID 162379149
tert-butyl 3-(2-methyl-4-pyridinyl)piperidine-1-carboxylate
CID 135135280
tert-butyl (3R)-3-[[4-[(2-methoxy-3-pyridinyl)amino]-5-methyl-6-morpholin-4-ylpyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 90411138
tert-butyl 3-[5-(3-methyl-1,2-oxazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]piperidine-1-carboxylate
CID 110219988
tert-butyl 3-pyrazolo[1,5-a]pyrimidin-7-ylpiperidine-1-carboxylate
CID 139481930
tert-butyl 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate
CID 66618445

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(9-methyl-6-morpholin-4-yl-8-pyridin-4-ylpurin-2-yl)pyrimidin-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(9-methyl-6-morpholin-4-yl-8-pyridin-4-ylpurin-2-yl)pyrimidin-2-yl]piperidine-1-carboxylate (CID 162379193) is tert-butyl 3-[4-(9-methyl-6-morpholin-4-yl-8-pyridin-4-ylpurin-2-yl)pyrimidin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(9-methyl-6-morpholin-4-yl-8-pyridin-4-ylpurin-2-yl)pyrimidin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(9-methyl-6-morpholin-4-yl-8-pyridin-4-ylpurin-2-yl)pyrimidin-2-yl]piperidine-1-carboxylate is Cn1c(-c2ccncc2)nc2c(N3CCOCC3)nc(-c3ccnc(C4CCCN(C(=O)OC(C)(C)C)C4)n3)nc21.
What is the InChIKey of tert-butyl 3-[4-(9-methyl-6-morpholin-4-yl-8-pyridin-4-ylpurin-2-yl)pyrimidin-2-yl]piperidine-1-carboxylate?
The InChIKey is WEYMNNRQWGBSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N9O3/c1-29(2,3)41-28(39)38-13-5-6-20(18-38)23-31-12-9-21(32-23)24-34-26-22(27(35-24)37-14-16-40-17-15-37)33-25(36(26)4)19-7-10-30-11-8-19/h7-12,20H,5-6,13-18H2,1-4H3.
What are the key properties of tert-butyl 3-[4-(9-methyl-6-morpholin-4-yl-8-pyridin-4-ylpurin-2-yl)pyrimidin-2-yl]piperidine-1-carboxylate?
tert-butyl 3-[4-(9-methyl-6-morpholin-4-yl-8-pyridin-4-ylpurin-2-yl)pyrimidin-2-yl]piperidine-1-carboxylate has a molecular weight of 557.66 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(9-methyl-6-morpholin-4-yl-8-pyridin-4-ylpurin-2-yl)pyrimidin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 162379193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).