N,4-ditert-butyl-5-[6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine

C26H38N8O2 — CID 87096831

IUPACN,4-ditert-butyl-5-[6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine
SMILESCC(C)(C)Nc1ncc(-c2nc(N3CCOCC3)c3ncn(CC4CCOC4)c3n2)c(C(C)(C)C)n1
InChIInChI=1S/C26H38N8O2/c1-25(2,3)20-18(13-27-24(29-20)32-26(4,5)6)21-30-22(33-8-11-35-12-9-33)19-23(31-21)34(16-28-19)14-17-7-10-36-15-17/h13,16-17H,7-12,14-15H2,1-6H3,(H,27,29,32)
InChIKeyLMGYLMGPVXXZFK-UHFFFAOYSA-N
MW494.64 g/mol
LogP3.66
Rot. Bonds5

About N,4-ditert-butyl-5-[6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine

N,4-ditert-butyl-5-[6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine (PubChem CID 87096831) has the molecular formula C26H38N8O2 and a molecular weight of 494.64 g/mol. Its IUPAC name is N,4-ditert-butyl-5-[6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN,4-ditert-butyl-5-[6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine
PubChem CID87096831
Molecular FormulaC26H38N8O2
Molecular Weight494.64 g/mol
Exact Mass494.31
IUPAC NameN,4-ditert-butyl-5-[6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine
SMILESCC(C)(C)Nc1ncc(-c2nc(N3CCOCC3)c3ncn(CC4CCOC4)c3n2)c(C(C)(C)C)n1
InChIInChI=1S/C26H38N8O2/c1-25(2,3)20-18(13-27-24(29-20)32-26(4,5)6)21-30-22(33-8-11-35-12-9-33)19-23(31-21)34(16-28-19)14-17-7-10-36-15-17/h13,16-17H,7-12,14-15H2,1-6H3,(H,27,29,32)
InChIKeyLMGYLMGPVXXZFK-UHFFFAOYSA-N
XLogP3.66
TPSA103.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

5-[9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]-N-methylpyrimidin-2-amine
CID 59333669
N,4-ditert-butyl-5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
CID 87096885
4-[2-chloro-9-(oxolan-3-ylmethyl)purin-6-yl]morpholine;methane;5-[6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
CID 157345720
tert-butyl N-[5-[9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-yl]-N-methylcarbamate;5-[9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]-N-methylpyrimidin-2-amine
CID 158433929
carbonic acid;N,N-ditert-butyl-5-[9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidine-2-carboxamide
CID 66666591
N-methyl-5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine
CID 59333624
5-(9-ethyl-6-morpholin-4-ylpurin-2-yl)pyrimidin-2-amine
CID 143903048
3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-6-morpholin-4-ylpurin-9-yl]propanoic acid
CID 66909826
2,6-dichloro-9-[[(3R)-oxolan-3-yl]methyl]purine
CID 124560527
4-(9-ethyl-2-methylpurin-6-yl)morpholine
CID 168920801
5-[8-chloro-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine;(2S,6R)-2,6-dimethylpiperazine;5-[8-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine
CID 158139585
5-[6-morpholin-4-yl-9-(3-morpholin-4-ylpropyl)purin-2-yl]pyrimidin-2-amine
CID 66909825

Frequently Asked Questions

What is the IUPAC name of N,4-ditert-butyl-5-[6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine?
The IUPAC name of N,4-ditert-butyl-5-[6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine (CID 87096831) is N,4-ditert-butyl-5-[6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine.
What is the SMILES notation for N,4-ditert-butyl-5-[6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine?
The canonical SMILES for N,4-ditert-butyl-5-[6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine is CC(C)(C)Nc1ncc(-c2nc(N3CCOCC3)c3ncn(CC4CCOC4)c3n2)c(C(C)(C)C)n1.
What is the InChIKey of N,4-ditert-butyl-5-[6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine?
The InChIKey is LMGYLMGPVXXZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N8O2/c1-25(2,3)20-18(13-27-24(29-20)32-26(4,5)6)21-30-22(33-8-11-35-12-9-33)19-23(31-21)34(16-28-19)14-17-7-10-36-15-17/h13,16-17H,7-12,14-15H2,1-6H3,(H,27,29,32).
What are the key properties of N,4-ditert-butyl-5-[6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine?
N,4-ditert-butyl-5-[6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine has a molecular weight of 494.64 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-ditert-butyl-5-[6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 87096831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).