3-(dimethylamino)propan-1-ol;3-(dimethylamino)propyl (3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-pyrrolidin-3-yl]purin-6-amine;(4-nitrophenyl) carbonochloridate

C50H68ClN19O7 — CID 158814113

IUPAC3-(dimethylamino)propan-1-ol;3-(dimethylamino)propyl (3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-pyrrolidin-3-yl]purin-6-amine;(4-nitrophenyl) carbonochloridate
SMILESCCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)OCCCN(C)C)C3)ncnc21.CCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCNC3)ncnc21.CN(C)CCCO.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H31N9O2.C16H20N8.C7H4ClNO4.C5H13NO/c1-5-31-20(16-11-23-15(2)24-12-16)28-18-19(25-14-26-21(18)31)27-17-7-9-30(13-17)22(32)33-10-6-8-29(3)4;1-3-24-15(11-6-18-10(2)19-7-11)23-13-14(20-9-21-16(13)24)22-12-4-5-17-8-12;8-7(10)13-6-3-1-5(2-4-6)9(11)12;1-6(2)4-3-5-7/h11-12,14,17H,5-10,13H2,1-4H3,(H,25,26,27);6-7,9,12,17H,3-5,8H2,1-2H3,(H,20,21,22);1-4H;7H,3-5H2,1-2H3/t17-;12-;;/m00../s1
InChIKeyIVAZJLXIHCHFSA-CLKRQMQSSA-N
MW1082.67 g/mol
LogP5.83
Rot. Bonds17

About 3-(dimethylamino)propan-1-ol;3-(dimethylamino)propyl (3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-pyrrolidin-3-yl]purin-6-amine;(4-nitrophenyl) carbonochloridate

3-(dimethylamino)propan-1-ol;3-(dimethylamino)propyl (3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-pyrrolidin-3-yl]purin-6-amine;(4-nitrophenyl) carbonochloridate (PubChem CID 158814113) has the molecular formula C50H68ClN19O7 and a molecular weight of 1082.67 g/mol. Its IUPAC name is 3-(dimethylamino)propan-1-ol;3-(dimethylamino)propyl (3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-pyrrolidin-3-yl]purin-6-amine;(4-nitrophenyl) carbonochloridate.

Molecular Properties

Compound Name3-(dimethylamino)propan-1-ol;3-(dimethylamino)propyl (3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-pyrrolidin-3-yl]purin-6-amine;(4-nitrophenyl) carbonochloridate
PubChem CID158814113
Molecular FormulaC50H68ClN19O7
Molecular Weight1082.67 g/mol
Exact Mass1081.52
IUPAC Name3-(dimethylamino)propan-1-ol;3-(dimethylamino)propyl (3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-pyrrolidin-3-yl]purin-6-amine;(4-nitrophenyl) carbonochloridate
SMILESCCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)OCCCN(C)C)C3)ncnc21.CCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCNC3)ncnc21.CN(C)CCCO.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H31N9O2.C16H20N8.C7H4ClNO4.C5H13NO/c1-5-31-20(16-11-23-15(2)24-12-16)28-18-19(25-14-26-21(18)31)27-17-7-9-30(13-17)22(32)33-10-6-8-29(3)4;1-3-24-15(11-6-18-10(2)19-7-11)23-13-14(20-9-21-16(13)24)22-12-4-5-17-8-12;8-7(10)13-6-3-1-5(2-4-6)9(11)12;1-6(2)4-3-5-7/h11-12,14,17H,5-10,13H2,1-4H3,(H,25,26,27);6-7,9,12,17H,3-5,8H2,1-2H3,(H,20,21,22);1-4H;7H,3-5H2,1-2H3/t17-;12-;;/m00../s1
InChIKeyIVAZJLXIHCHFSA-CLKRQMQSSA-N
XLogP5.83
TPSA300.54 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds17
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001082.67
LogP ≤ 55.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(dimethylamino)propan-1-ol;3-(dimethylamino)propyl (3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-pyrrolidin-3-yl]purin-6-amine;(4-nitrophenyl) carbonochloridate with MolForge

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Related Compounds

azetidine;azetidin-1-yl-[(3S)-3-[[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidin-1-yl]methanone;9-ethyl-N-[(3S)-pyrrolidin-3-yl]-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-amine;(4-nitrophenyl) carbonochloridate;hydrochloride
CID 159593351
2-[[2-[4-(difluoromethoxy)anilino]-6-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-4-pyridinyl]amino]ethanol;2-N-[4-(difluoromethoxy)phenyl]-4-N-(2-methoxyethyl)-6-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyridine-2,4-diamine;N-[4-(difluoromethoxy)phenyl]-4-nitro-6-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyridin-2-amine;2-N-[4-(difluoromethoxy)phenyl]-6-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyridine-2,4-diamine
CID 159647710
3-isocyano-N-(3,3,3-trifluoropropyl)-6-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxamide;phenyl 3-isocyano-6-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxylate;3,3,3-trifluoropropan-1-amine
CID 165011535
(4-Nitrophenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]piperidine-1-carboxylate
CID 69019153
(4-Nitrophenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopent-2-en-1-ylpurin-6-yl]amino]piperidine-1-carboxylate
CID 69019385
trans-4-[2-(4-tert-butoxycarbonylamino-cyclohexylamino)-9-cyclopentyl-9H-purin-6-ylamino]piperidine-1-carboxylic acid 4-nitro-phenyl ester
CID 69022925
(4-Nitrophenyl) 4-[[9-cyclopent-2-en-1-yl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]purin-6-yl]amino]piperidine-1-carboxylate
CID 145848178
N,N-diethylethanamine;3-(1H-imidazol-5-yl)pyridine;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) 4-pyridin-3-ylimidazole-1-carboxylate;oxolane
CID 157159829
12-[(3R,4R)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;phenyl carbonochloridate;phenyl (3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxylate;hydrochloride
CID 157485780
Tert-butyl 4-[4-[[5-amino-4-(4-methoxyanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[9-(4-methoxyphenyl)purin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 160786458
tert-butyl 4-[4-[[5-amino-4-(4-methoxyanilino)pyrimidin-2-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;9-(4-methoxyphenyl)-N-(1-piperidin-4-ylpyrazol-4-yl)purin-2-amine;hydrochloride
CID 161544593
2-[[4-(3-isocyano-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-6-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;phenyl carbonochloridate;phenyl 3-isocyano-6-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxylate
CID 164951231

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propan-1-ol;3-(dimethylamino)propyl (3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-pyrrolidin-3-yl]purin-6-amine;(4-nitrophenyl) carbonochloridate?
The IUPAC name of 3-(dimethylamino)propan-1-ol;3-(dimethylamino)propyl (3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-pyrrolidin-3-yl]purin-6-amine;(4-nitrophenyl) carbonochloridate (CID 158814113) is 3-(dimethylamino)propan-1-ol;3-(dimethylamino)propyl (3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-pyrrolidin-3-yl]purin-6-amine;(4-nitrophenyl) carbonochloridate.
What is the SMILES notation for 3-(dimethylamino)propan-1-ol;3-(dimethylamino)propyl (3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-pyrrolidin-3-yl]purin-6-amine;(4-nitrophenyl) carbonochloridate?
The canonical SMILES for 3-(dimethylamino)propan-1-ol;3-(dimethylamino)propyl (3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-pyrrolidin-3-yl]purin-6-amine;(4-nitrophenyl) carbonochloridate is CCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)OCCCN(C)C)C3)ncnc21.CCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCNC3)ncnc21.CN(C)CCCO.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(dimethylamino)propan-1-ol;3-(dimethylamino)propyl (3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-pyrrolidin-3-yl]purin-6-amine;(4-nitrophenyl) carbonochloridate?
The InChIKey is IVAZJLXIHCHFSA-CLKRQMQSSA-N. The full InChI is InChI=1S/C22H31N9O2.C16H20N8.C7H4ClNO4.C5H13NO/c1-5-31-20(16-11-23-15(2)24-12-16)28-18-19(25-14-26-21(18)31)27-17-7-9-30(13-17)22(32)33-10-6-8-29(3)4;1-3-24-15(11-6-18-10(2)19-7-11)23-13-14(20-9-21-16(13)24)22-12-4-5-17-8-12;8-7(10)13-6-3-1-5(2-4-6)9(11)12;1-6(2)4-3-5-7/h11-12,14,17H,5-10,13H2,1-4H3,(H,25,26,27);6-7,9,12,17H,3-5,8H2,1-2H3,(H,20,21,22);1-4H;7H,3-5H2,1-2H3/t17-;12-;;/m00../s1.
What are the key properties of 3-(dimethylamino)propan-1-ol;3-(dimethylamino)propyl (3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-pyrrolidin-3-yl]purin-6-amine;(4-nitrophenyl) carbonochloridate?
3-(dimethylamino)propan-1-ol;3-(dimethylamino)propyl (3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-pyrrolidin-3-yl]purin-6-amine;(4-nitrophenyl) carbonochloridate has a molecular weight of 1082.67 g/mol, XLogP of 5.83, 17 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propan-1-ol;3-(dimethylamino)propyl (3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate;9-ethyl-8-(2-methylpyrimidin-5-yl)-N-[(3S)-pyrrolidin-3-yl]purin-6-amine;(4-nitrophenyl) carbonochloridate is sourced from PubChem (CID 158814113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).