5-bromo-2-N-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-nitrophenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine;7-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-nitrophenyl]-7-azaspiro[3.5]nonan-2-one;methane;methanol;propane

C63H79Br2N17O8P2 — CID 164995323

IUPAC5-bromo-2-N-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-nitrophenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine;7-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-nitrophenyl]-7-azaspiro[3.5]nonan-2-one;methane;methanol;propane
SMILESC.CCC.CN(C)C1CC2(CCN(c3ccc(Nc4ncc(Br)c(Nc5ccc6nccnc6c5P(C)(C)=O)n4)cc3[N+](=O)[O-])CC2)C1.CO.CP(C)(=O)c1c(Nc2nc(Nc3ccc(N4CCC5(CC4)CC(=O)C5)c([N+](=O)[O-])c3)ncc2Br)ccc2nccnc12
InChIInChI=1S/C30H35BrN9O3P.C28H28BrN8O4P.C3H8.CH4O.CH4/c1-38(2)20-16-30(17-20)9-13-39(14-10-30)24-8-5-19(15-25(24)40(41)42)35-29-34-18-21(31)28(37-29)36-23-7-6-22-26(33-12-11-32-22)27(23)44(3,4)43;1-42(2,41)25-21(5-4-20-24(25)31-10-9-30-20)34-26-19(29)16-32-27(35-26)33-17-3-6-22(23(13-17)37(39)40)36-11-7-28(8-12-36)14-18(38)15-28;1-3-2;1-2;/h5-8,11-12,15,18,20H,9-10,13-14,16-17H2,1-4H3,(H2,34,35,36,37);3-6,9-10,13,16H,7-8,11-12,14-15H2,1-2H3,(H2,32,33,34,35);3H2,1-2H3;2H,1H3;1H4
InChIKeyHLYZONJRZLOXQV-UHFFFAOYSA-N
MW1424.19 g/mol
LogP13.57
Rot. Bonds15

About 5-bromo-2-N-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-nitrophenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine;7-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-nitrophenyl]-7-azaspiro[3.5]nonan-2-one;methane;methanol;propane

5-bromo-2-N-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-nitrophenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine;7-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-nitrophenyl]-7-azaspiro[3.5]nonan-2-one;methane;methanol;propane (PubChem CID 164995323) has the molecular formula C63H79Br2N17O8P2 and a molecular weight of 1424.19 g/mol. Its IUPAC name is 5-bromo-2-N-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-nitrophenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine;7-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-nitrophenyl]-7-azaspiro[3.5]nonan-2-one;methane;methanol;propane.

Molecular Properties

Compound Name5-bromo-2-N-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-nitrophenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine;7-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-nitrophenyl]-7-azaspiro[3.5]nonan-2-one;methane;methanol;propane
PubChem CID164995323
Molecular FormulaC63H79Br2N17O8P2
Molecular Weight1424.19 g/mol
Exact Mass1421.41
IUPAC Name5-bromo-2-N-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-nitrophenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine;7-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-nitrophenyl]-7-azaspiro[3.5]nonan-2-one;methane;methanol;propane
SMILESC.CCC.CN(C)C1CC2(CCN(c3ccc(Nc4ncc(Br)c(Nc5ccc6nccnc6c5P(C)(C)=O)n4)cc3[N+](=O)[O-])CC2)C1.CO.CP(C)(=O)c1c(Nc2nc(Nc3ccc(N4CCC5(CC4)CC(=O)C5)c([N+](=O)[O-])c3)ncc2Br)ccc2nccnc12
InChIInChI=1S/C30H35BrN9O3P.C28H28BrN8O4P.C3H8.CH4O.CH4/c1-38(2)20-16-30(17-20)9-13-39(14-10-30)24-8-5-19(15-25(24)40(41)42)35-29-34-18-21(31)28(37-29)36-23-7-6-22-26(33-12-11-32-22)27(23)44(3,4)43;1-42(2,41)25-21(5-4-20-24(25)31-10-9-30-20)34-26-19(29)16-32-27(35-26)33-17-3-6-22(23(13-17)37(39)40)36-11-7-28(8-12-36)14-18(38)15-28;1-3-2;1-2;/h5-8,11-12,15,18,20H,9-10,13-14,16-17H2,1-4H3,(H2,34,35,36,37);3-6,9-10,13,16H,7-8,11-12,14-15H2,1-2H3,(H2,32,33,34,35);3H2,1-2H3;2H,1H3;1H4
InChIKeyHLYZONJRZLOXQV-UHFFFAOYSA-N
XLogP13.57
TPSA318.68 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds15
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001424.19
LogP ≤ 513.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

deuterioethane;2-N-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;7-[4-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-nitrophenyl]-7-azaspiro[3.5]nonan-2-one;N-methylmethanamine
CID 165067981
6-N-[5-bromo-2-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine
CID 170249816
5-bromo-2-N-(3-cyclopropyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
CID 167134157
5-bromo-2-N-[(6S)-6-(dimethylamino)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
CID 155743431
N-[5-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-(butylamino)phenyl]prop-2-enamide
CID 155183914
2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[9-(cyclopropylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyphenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
CID 163782694
5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[4-[3-(1-fluoro-2-methylpropan-2-yl)-3,9-diazaspiro[5.5]undecan-9-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine
CID 156695922
5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[6-methoxy-4-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidine-2,4-diamine
CID 167134267
2-N-[4-[4-[7-(azetidin-3-yl)-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
CID 165124686
5-chloro-2-N-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-2-methoxy-5-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 163733163
5-bromo-2-N-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
CID 163816479
3-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-1,3-oxazepan-2-one;2,2,2-trifluoroacetic acid
CID 175147475

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-nitrophenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine;7-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-nitrophenyl]-7-azaspiro[3.5]nonan-2-one;methane;methanol;propane?
The IUPAC name of 5-bromo-2-N-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-nitrophenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine;7-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-nitrophenyl]-7-azaspiro[3.5]nonan-2-one;methane;methanol;propane (CID 164995323) is 5-bromo-2-N-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-nitrophenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine;7-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-nitrophenyl]-7-azaspiro[3.5]nonan-2-one;methane;methanol;propane.
What is the SMILES notation for 5-bromo-2-N-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-nitrophenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine;7-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-nitrophenyl]-7-azaspiro[3.5]nonan-2-one;methane;methanol;propane?
The canonical SMILES for 5-bromo-2-N-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-nitrophenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine;7-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-nitrophenyl]-7-azaspiro[3.5]nonan-2-one;methane;methanol;propane is C.CCC.CN(C)C1CC2(CCN(c3ccc(Nc4ncc(Br)c(Nc5ccc6nccnc6c5P(C)(C)=O)n4)cc3[N+](=O)[O-])CC2)C1.CO.CP(C)(=O)c1c(Nc2nc(Nc3ccc(N4CCC5(CC4)CC(=O)C5)c([N+](=O)[O-])c3)ncc2Br)ccc2nccnc12.
What is the InChIKey of 5-bromo-2-N-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-nitrophenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine;7-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-nitrophenyl]-7-azaspiro[3.5]nonan-2-one;methane;methanol;propane?
The InChIKey is HLYZONJRZLOXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35BrN9O3P.C28H28BrN8O4P.C3H8.CH4O.CH4/c1-38(2)20-16-30(17-20)9-13-39(14-10-30)24-8-5-19(15-25(24)40(41)42)35-29-34-18-21(31)28(37-29)36-23-7-6-22-26(33-12-11-32-22)27(23)44(3,4)43;1-42(2,41)25-21(5-4-20-24(25)31-10-9-30-20)34-26-19(29)16-32-27(35-26)33-17-3-6-22(23(13-17)37(39)40)36-11-7-28(8-12-36)14-18(38)15-28;1-3-2;1-2;/h5-8,11-12,15,18,20H,9-10,13-14,16-17H2,1-4H3,(H2,34,35,36,37);3-6,9-10,13,16H,7-8,11-12,14-15H2,1-2H3,(H2,32,33,34,35);3H2,1-2H3;2H,1H3;1H4.
What are the key properties of 5-bromo-2-N-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-nitrophenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine;7-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-nitrophenyl]-7-azaspiro[3.5]nonan-2-one;methane;methanol;propane?
5-bromo-2-N-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-nitrophenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine;7-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-nitrophenyl]-7-azaspiro[3.5]nonan-2-one;methane;methanol;propane has a molecular weight of 1424.19 g/mol, XLogP of 13.57, 15 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-N-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-nitrophenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine;7-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-nitrophenyl]-7-azaspiro[3.5]nonan-2-one;methane;methanol;propane is sourced from PubChem (CID 164995323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).