5-amino-4-[amino(methyl)amino]-10,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-13-one

C20H27N9O2 — CID 169191529

IUPAC5-amino-4-[amino(methyl)amino]-10,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-13-one
SMILESCNc1cc2nc3c(cnn13)C(=O)NC(C)C(C)OCc1cc(N)c(N(C)N)c(c1)N2
InChIInChI=1S/C20H27N9O2/c1-10-11(2)31-9-12-5-14(21)18(28(4)22)15(6-12)26-16-7-17(23-3)29-19(27-16)13(8-24-29)20(30)25-10/h5-8,10-11,23H,9,21-22H2,1-4H3,(H,25,30)(H,26,27)
InChIKeyQVKIVHLHMLKQAA-UHFFFAOYSA-N
MW425.50 g/mol
LogP1.44
Rot. Bonds2

About 5-amino-4-[amino(methyl)amino]-10,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-13-one

5-amino-4-[amino(methyl)amino]-10,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-13-one (PubChem CID 169191529) has the molecular formula C20H27N9O2 and a molecular weight of 425.50 g/mol. Its IUPAC name is 5-amino-4-[amino(methyl)amino]-10,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-13-one.

Molecular Properties

Compound Name5-amino-4-[amino(methyl)amino]-10,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-13-one
PubChem CID169191529
Molecular FormulaC20H27N9O2
Molecular Weight425.50 g/mol
Exact Mass425.23
IUPAC Name5-amino-4-[amino(methyl)amino]-10,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-13-one
SMILESCNc1cc2nc3c(cnn13)C(=O)NC(C)C(C)OCc1cc(N)c(N(C)N)c(c1)N2
InChIInChI=1S/C20H27N9O2/c1-10-11(2)31-9-12-5-14(21)18(28(4)22)15(6-12)26-16-7-17(23-3)29-19(27-16)13(8-24-29)20(30)25-10/h5-8,10-11,23H,9,21-22H2,1-4H3,(H,25,30)(H,26,27)
InChIKeyQVKIVHLHMLKQAA-UHFFFAOYSA-N
XLogP1.44
TPSA147.86 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 51.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-amino-4-[amino(methyl)amino]-10,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-13-one with MolForge

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Related Compounds

(11R)-4-methoxy-10,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one
CID 165027139
(13S,14R)-5,13,14-trimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4(8),6,9,17(24),18,21-octaen-16-one
CID 176808025
12-amino-11-[amino(methyl)amino]-17-(methylamino)-7-oxa-3,14,18,19,22-pentazapentacyclo[13.5.2.13,6.19,13.018,21]tetracosa-1(21),9(23),10,12,15(22),16,19-heptaen-2-one
CID 169191167
4-amino-5-[amino(methyl)amino]-12-(hydroxymethyl)-19-(methylamino)-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.13,7.018,22]tricosa-1(21),3,5,7(23),15(22),16,19-heptaen-14-one
CID 169191490
(11R)-4,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one
CID 165100417
(13R,18R)-7-methyl-25-(methylamino)-12-oxa-2,5,6,7,19,23,24,27-octazahexacyclo[19.5.2.13,10.04,8.013,18.024,28]nonacosa-1(27),3,5,8,10(29),21(28),22,25-octaen-20-one
CID 170230297
(13R,17R)-7-methyl-24-(methylamino)-12-oxa-2,5,6,7,18,22,23,26-octazahexacyclo[18.5.2.13,10.04,8.013,17.023,27]octacosa-1(26),3,5,8,10(28),20(27),21,24-octaen-19-one
CID 169191108
(15R)-7,15-dimethyl-22-(methylamino)-12-oxa-2,5,6,7,16,20,21,24-octazapentacyclo[16.5.2.13,10.04,8.021,25]hexacosa-1(24),3,5,8,10(26),18(25),19,22-octaen-17-one
CID 169191260
4-amino-5,22-bis(methylamino)-2,9,16,20,21,24-hexazapentacyclo[16.5.2.13,7.09,14.021,25]hexacosa-1(24),3,5,7(26),18(25),19,22-heptaen-17-one
CID 169191119
7,14,14-trimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17(24),18,21-octaen-16-one
CID 169191528
6-fluoro-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3(8),4,6,14(21),15,18-heptaen-13-one
CID 155153459
tert-butyl N-[(14R)-7,14-dimethyl-16-oxo-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17(24),18,21-octaen-21-yl]-N-methylcarbamate;(14R)-7,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17(24),18,21-octaen-16-one
CID 164959080

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[amino(methyl)amino]-10,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-13-one?
The IUPAC name of 5-amino-4-[amino(methyl)amino]-10,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-13-one (CID 169191529) is 5-amino-4-[amino(methyl)amino]-10,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-13-one.
What is the SMILES notation for 5-amino-4-[amino(methyl)amino]-10,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-13-one?
The canonical SMILES for 5-amino-4-[amino(methyl)amino]-10,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-13-one is CNc1cc2nc3c(cnn13)C(=O)NC(C)C(C)OCc1cc(N)c(N(C)N)c(c1)N2.
What is the InChIKey of 5-amino-4-[amino(methyl)amino]-10,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-13-one?
The InChIKey is QVKIVHLHMLKQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N9O2/c1-10-11(2)31-9-12-5-14(21)18(28(4)22)15(6-12)26-16-7-17(23-3)29-19(27-16)13(8-24-29)20(30)25-10/h5-8,10-11,23H,9,21-22H2,1-4H3,(H,25,30)(H,26,27).
What are the key properties of 5-amino-4-[amino(methyl)amino]-10,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-13-one?
5-amino-4-[amino(methyl)amino]-10,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-13-one has a molecular weight of 425.50 g/mol, XLogP of 1.44, 2 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[amino(methyl)amino]-10,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-13-one is sourced from PubChem (CID 169191529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).