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

C41H52N16O4 — CID 158433929

IUPACtert-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
SMILESCN(C(=O)OC(C)(C)C)c1ncc(-c2nc(N3CCOCC3)c3ncn(CC4CC4)c3n2)cn1.CNc1ncc(-c2nc(N3CCOCC3)c3ncn(CC4CC4)c3n2)cn1
InChIInChI=1S/C23H30N8O3.C18H22N8O/c1-23(2,3)34-22(32)29(4)21-24-11-16(12-25-21)18-27-19(30-7-9-33-10-8-30)17-20(28-18)31(14-26-17)13-15-5-6-15;1-19-18-20-8-13(9-21-18)15-23-16(25-4-6-27-7-5-25)14-17(24-15)26(11-22-14)10-12-2-3-12/h11-12,14-15H,5-10,13H2,1-4H3;8-9,11-12H,2-7,10H2,1H3,(H,19,20,21)
InChIKeyHBZMMPDMQIKYJW-UHFFFAOYSA-N
MW832.97 g/mol
LogP4.47
Rot. Bonds10

About 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

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 (PubChem CID 158433929) has the molecular formula C41H52N16O4 and a molecular weight of 832.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID158433929
Molecular FormulaC41H52N16O4
Molecular Weight832.97 g/mol
Exact Mass832.44
IUPAC Nametert-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
SMILESCN(C(=O)OC(C)(C)C)c1ncc(-c2nc(N3CCOCC3)c3ncn(CC4CC4)c3n2)cn1.CNc1ncc(-c2nc(N3CCOCC3)c3ncn(CC4CC4)c3n2)cn1
InChIInChI=1S/C23H30N8O3.C18H22N8O/c1-23(2,3)34-22(32)29(4)21-24-11-16(12-25-21)18-27-19(30-7-9-33-10-8-30)17-20(28-18)31(14-26-17)13-15-5-6-15;1-19-18-20-8-13(9-21-18)15-23-16(25-4-6-27-7-5-25)14-17(24-15)26(11-22-14)10-12-2-3-12/h11-12,14-15H,5-10,13H2,1-4H3;8-9,11-12H,2-7,10H2,1H3,(H,19,20,21)
InChIKeyHBZMMPDMQIKYJW-UHFFFAOYSA-N
XLogP4.47
TPSA205.27 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.97
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Analyze 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 with MolForge

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Related Compounds

5-[9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]-N-methylpyrimidin-2-amine
CID 59333669
carbonic acid;N,N-ditert-butyl-5-[9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidine-2-carboxamide
CID 66666591
tert-butyl N-[5-[8-ethyl-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]-N-methylcarbamate
CID 162558843
3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-6-morpholin-4-ylpurin-9-yl]propanoic acid
CID 66909826
tert-butyl N-[5-(8-chloro-6-morpholin-4-yl-7H-purin-2-yl)pyrimidin-2-yl]-N-methylcarbamate
CID 59333612
N,4-ditert-butyl-5-[6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine
CID 87096831
5-(9-ethyl-6-morpholin-4-ylpurin-2-yl)pyrimidin-2-amine
CID 143903048
N-methyl-5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine
CID 59333624
4-[9-ethyl-2-(6-methoxy-3-pyridinyl)purin-6-yl]morpholine
CID 123266985
tert-butyl N-methyl-N-[5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-2-pyridinyl]carbamate
CID 44541677
tert-butyl N-[5-[8-chloro-9-(cyclopropylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]-4-methylpyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 59333503
methanesulfonic acid;N-methyl-5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
CID 87093574

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C(=O)OC(C)(C)C)c1ncc(-c2nc(N3CCOCC3)c3ncn(CC4CC4)c3n2)cn1.CNc1ncc(-c2nc(N3CCOCC3)c3ncn(CC4CC4)c3n2)cn1.
What is the InChIKey of 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?
The InChIKey is HBZMMPDMQIKYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N8O3.C18H22N8O/c1-23(2,3)34-22(32)29(4)21-24-11-16(12-25-21)18-27-19(30-7-9-33-10-8-30)17-20(28-18)31(14-26-17)13-15-5-6-15;1-19-18-20-8-13(9-21-18)15-23-16(25-4-6-27-7-5-25)14-17(24-15)26(11-22-14)10-12-2-3-12/h11-12,14-15H,5-10,13H2,1-4H3;8-9,11-12H,2-7,10H2,1H3,(H,19,20,21).
What are the key properties of 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?
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 has a molecular weight of 832.97 g/mol, XLogP of 4.47, 10 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158433929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).