CID 161049361

C54H69BN12NaO9 — CID 161049361

IUPAC—
SMILESC=O.CC(=O)OOC(C)=O.CN1CCCC(CNc2nc(-c3ccc(N4CCOCC4)cc3)cc3nccnc23)C1.[B-]OC(C)=O.[Na+].c1cnc2c(NCC3CCCNC3)nc(-c3ccc(N4CCOCC4)cc3)cc2n1
InChIInChI=1S/C24H30N6O.C23H28N6O.C4H6O4.C2H3BO2.CH2O.Na/c1-29-10-2-3-18(17-29)16-27-24-23-22(25-8-9-26-23)15-21(28-24)19-4-6-20(7-5-19)30-11-13-31-14-12-30;1-2-17(15-24-7-1)16-27-23-22-21(25-8-9-26-22)14-20(28-23)18-3-5-19(6-4-18)29-10-12-30-13-11-29;1-3(5)7-8-4(2)6;1-2(4)5-3;1-2;/h4-9,15,18H,2-3,10-14,16-17H2,1H3,(H,27,28);3-6,8-9,14,17,24H,1-2,7,10-13,15-16H2,(H,27,28);1-2H3;1H3;1H2;/q;;;-1;;+1
InChIKeyDSKZPJUUVNEYDI-UHFFFAOYSA-N
MW1064.02 g/mol
LogP2.70
Rot. Bonds10

About CID 161049361

CID 161049361 (PubChem CID 161049361) has the molecular formula C54H69BN12NaO9 and a molecular weight of 1064.02 g/mol.

Molecular Properties

Compound NameCID 161049361
PubChem CID161049361
Molecular FormulaC54H69BN12NaO9
Molecular Weight1064.02 g/mol
Exact Mass1063.53
IUPAC Name—
SMILESC=O.CC(=O)OOC(C)=O.CN1CCCC(CNc2nc(-c3ccc(N4CCOCC4)cc3)cc3nccnc23)C1.[B-]OC(C)=O.[Na+].c1cnc2c(NCC3CCCNC3)nc(-c3ccc(N4CCOCC4)cc3)cc2n1
InChIInChI=1S/C24H30N6O.C23H28N6O.C4H6O4.C2H3BO2.CH2O.Na/c1-29-10-2-3-18(17-29)16-27-24-23-22(25-8-9-26-23)15-21(28-24)19-4-6-20(7-5-19)30-11-13-31-14-12-30;1-2-17(15-24-7-1)16-27-23-22-21(25-8-9-26-22)14-20(28-23)18-3-5-19(6-4-18)29-10-12-30-13-11-29;1-3(5)7-8-4(2)6;1-2(4)5-3;1-2;/h4-9,15,18H,2-3,10-14,16-17H2,1H3,(H,27,28);3-6,8-9,14,17,24H,1-2,7,10-13,15-16H2,(H,27,28);1-2H3;1H3;1H2;/q;;;-1;;+1
InChIKeyDSKZPJUUVNEYDI-UHFFFAOYSA-N
XLogP2.70
TPSA237.58 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds10
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001064.02
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

morpholin-4-yl-[4-[5-(piperidin-3-ylmethylamino)pyrido[3,4-b]pyrazin-7-yl]phenyl]methanone
CID 71113693
tert-butyl 3-[[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidine-1-carboxylate
CID 71113692
7-(3-methyl-4-morpholin-4-ylphenyl)-N-[[(3R)-piperidin-3-yl]methyl]pyrido[3,4-b]pyrazin-5-amine
CID 71113342
1-[(2R)-2-[[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]ethanone
CID 71113527
7-(4-methoxyphenyl)-N-(piperidin-3-ylmethyl)pyrido[3,4-b]pyrazin-5-amine
CID 71113807
N-[(3-methylpiperidin-4-yl)methyl]-7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-amine
CID 123975040
N-methyl-2-[[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholine-4-carboxamide
CID 78012348
N-ethyl-4-[5-(piperidin-3-ylmethylamino)pyrido[3,4-b]pyrazin-7-yl]benzamide
CID 71113684
2-methoxy-1-[4-[4-[5-(morpholin-2-ylmethylamino)pyrido[3,4-b]pyrazin-7-yl]phenyl]piperazin-1-yl]ethanone
CID 78012361
1-[4-[4-[5-[[(2S)-morpholin-2-yl]methylamino]pyrido[3,4-b]pyrazin-7-yl]phenyl]piperazin-1-yl]propan-1-one
CID 71113790
7-[4-(4-methylpiperazin-1-yl)phenyl]-N-(thiomorpholin-2-ylmethyl)pyrido[3,4-b]pyrazin-5-amine
CID 71113358
2-fluoro-2-methyl-1-[(2R)-2-[[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholin-4-yl]propan-1-one
CID 71113795

Frequently Asked Questions

What is the IUPAC name of CID 161049361?
The IUPAC name of CID 161049361 (CID 161049361) is not available.
What is the SMILES notation for CID 161049361?
The canonical SMILES for CID 161049361 is C=O.CC(=O)OOC(C)=O.CN1CCCC(CNc2nc(-c3ccc(N4CCOCC4)cc3)cc3nccnc23)C1.[B-]OC(C)=O.[Na+].c1cnc2c(NCC3CCCNC3)nc(-c3ccc(N4CCOCC4)cc3)cc2n1.
What is the InChIKey of CID 161049361?
The InChIKey is DSKZPJUUVNEYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O.C23H28N6O.C4H6O4.C2H3BO2.CH2O.Na/c1-29-10-2-3-18(17-29)16-27-24-23-22(25-8-9-26-23)15-21(28-24)19-4-6-20(7-5-19)30-11-13-31-14-12-30;1-2-17(15-24-7-1)16-27-23-22-21(25-8-9-26-22)14-20(28-23)18-3-5-19(6-4-18)29-10-12-30-13-11-29;1-3(5)7-8-4(2)6;1-2(4)5-3;1-2;/h4-9,15,18H,2-3,10-14,16-17H2,1H3,(H,27,28);3-6,8-9,14,17,24H,1-2,7,10-13,15-16H2,(H,27,28);1-2H3;1H3;1H2;/q;;;-1;;+1.
What are the key properties of CID 161049361?
CID 161049361 has a molecular weight of 1064.02 g/mol, XLogP of 2.70, 10 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161049361 is sourced from PubChem (CID 161049361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).