6-methyl-2-[[4-[[3-[(3-methyl-2-nitroimidazol-4-yl)methoxy]-7-morpholin-4-yl-1,6-naphthyridin-5-yl]oxy]cyclohexyl]amino]pyrimidine-4-carbonitrile

C29H32N10O5 — CID 165113482

IUPAC6-methyl-2-[[4-[[3-[(3-methyl-2-nitroimidazol-4-yl)methoxy]-7-morpholin-4-yl-1,6-naphthyridin-5-yl]oxy]cyclohexyl]amino]pyrimidine-4-carbonitrile
SMILESCc1cc(C#N)nc(NC2CCC(Oc3nc(N4CCOCC4)cc4ncc(OCc5cnc([N+](=O)[O-])n5C)cc34)CC2)n1
InChIInChI=1S/C29H32N10O5/c1-18-11-20(14-30)35-28(33-18)34-19-3-5-22(6-4-19)44-27-24-12-23(43-17-21-15-32-29(37(21)2)39(40)41)16-31-25(24)13-26(36-27)38-7-9-42-10-8-38/h11-13,15-16,19,22H,3-10,17H2,1-2H3,(H,33,34,35)
InChIKeyBSAYJUKBZDJNTR-UHFFFAOYSA-N
MW600.64 g/mol
LogP3.46
Rot. Bonds9

About 6-methyl-2-[[4-[[3-[(3-methyl-2-nitroimidazol-4-yl)methoxy]-7-morpholin-4-yl-1,6-naphthyridin-5-yl]oxy]cyclohexyl]amino]pyrimidine-4-carbonitrile

6-methyl-2-[[4-[[3-[(3-methyl-2-nitroimidazol-4-yl)methoxy]-7-morpholin-4-yl-1,6-naphthyridin-5-yl]oxy]cyclohexyl]amino]pyrimidine-4-carbonitrile (PubChem CID 165113482) has the molecular formula C29H32N10O5 and a molecular weight of 600.64 g/mol. Its IUPAC name is 6-methyl-2-[[4-[[3-[(3-methyl-2-nitroimidazol-4-yl)methoxy]-7-morpholin-4-yl-1,6-naphthyridin-5-yl]oxy]cyclohexyl]amino]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name6-methyl-2-[[4-[[3-[(3-methyl-2-nitroimidazol-4-yl)methoxy]-7-morpholin-4-yl-1,6-naphthyridin-5-yl]oxy]cyclohexyl]amino]pyrimidine-4-carbonitrile
PubChem CID165113482
Molecular FormulaC29H32N10O5
Molecular Weight600.64 g/mol
Exact Mass600.26
IUPAC Name6-methyl-2-[[4-[[3-[(3-methyl-2-nitroimidazol-4-yl)methoxy]-7-morpholin-4-yl-1,6-naphthyridin-5-yl]oxy]cyclohexyl]amino]pyrimidine-4-carbonitrile
SMILESCc1cc(C#N)nc(NC2CCC(Oc3nc(N4CCOCC4)cc4ncc(OCc5cnc([N+](=O)[O-])n5C)cc34)CC2)n1
InChIInChI=1S/C29H32N10O5/c1-18-11-20(14-30)35-28(33-18)34-19-3-5-22(6-4-19)44-27-24-12-23(43-17-21-15-32-29(37(21)2)39(40)41)16-31-25(24)13-26(36-27)38-7-9-42-10-8-38/h11-13,15-16,19,22H,3-10,17H2,1-2H3,(H,33,34,35)
InChIKeyBSAYJUKBZDJNTR-UHFFFAOYSA-N
XLogP3.46
TPSA179.27 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.64
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 6-methyl-2-[[4-[[3-[(3-methyl-2-nitroimidazol-4-yl)methoxy]-7-morpholin-4-yl-1,6-naphthyridin-5-yl]oxy]cyclohexyl]amino]pyrimidine-4-carbonitrile with MolForge

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Related Compounds

4,6-dimethyl-N-[4-[[3-[[3-methyl-2-(oxidoamino)imidazol-4-yl]methoxy]-7-morpholin-4-yl-1,6-naphthyridin-5-yl]oxy]cyclohexyl]pyrimidin-2-amine
CID 165113569
N-[5-[1-[[5-[4-[(4,6-dimethylpyrimidin-2-yl)amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]oxy]ethyl]-1-methylimidazol-2-yl]methanimine oxide
CID 175633276
N-[4-[[3-[[3-methyl-2-(oxidoamino)imidazol-4-yl]methoxy]-7-morpholin-4-yl-1,6-naphthyridin-5-yl]oxy]cyclohexyl]pyridin-2-amine
CID 165113423
N-[5-[1-[[5-[4-[(4,6-dimethylpyrimidin-2-yl)amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]oxy]ethyl]-1-methylimidazol-2-yl]hydroxylamine
CID 165113208
N-[(3-methyl-2-nitroimidazol-4-yl)methyl]-N-[7-morpholin-4-yl-5-[[4-(pyrimidin-2-ylamino)cyclohexyl]methoxy]-1,6-naphthyridin-3-yl]methanesulfonamide
CID 165112999
6-methyl-2-[[4-[(7-morpholin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)oxy]cyclohexyl]amino]pyrimidine-4-carbonitrile
CID 170394833
2-[2-[[4-[(3-methyl-7-morpholin-4-yl-1,6-naphthyridin-5-yl)oxy]cyclohexyl]amino]pyrimidin-5-yl]oxyacetic acid
CID 175633179
2-[[4-[[3-[2-[(2,3-dimethylimidazol-4-yl)methyl]tetrazol-5-yl]-7-morpholin-4-yl-1,6-naphthyridin-5-yl]oxy]cyclohexyl]amino]pyrimidine-5-carbonitrile
CID 175633257
N-[7-morpholin-4-yl-5-[4-(pyrimidin-2-ylamino)cyclohexyl]oxy-1,6-naphthyridin-3-yl]-N-[(4-nitrophenyl)methyl]methanesulfonamide
CID 165113032
N-[5-[1-[[5-[4-[[5-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]oxy]ethyl]-1-methylimidazol-2-yl]methanimine oxide
CID 175633268
4-[5-[4-(4-fluoropyrazol-1-yl)cyclohexyl]oxy-3-[(5-nitro-2-pyridinyl)methoxy]-1,6-naphthyridin-7-yl]morpholine
CID 156649395
N-[5-[4-[(5-cyanopyrimidin-2-yl)amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]-N-[[2-(hydroxyamino)-3-methylimidazol-4-yl]methyl]methanesulfonamide
CID 165113074

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[[4-[[3-[(3-methyl-2-nitroimidazol-4-yl)methoxy]-7-morpholin-4-yl-1,6-naphthyridin-5-yl]oxy]cyclohexyl]amino]pyrimidine-4-carbonitrile?
The IUPAC name of 6-methyl-2-[[4-[[3-[(3-methyl-2-nitroimidazol-4-yl)methoxy]-7-morpholin-4-yl-1,6-naphthyridin-5-yl]oxy]cyclohexyl]amino]pyrimidine-4-carbonitrile (CID 165113482) is 6-methyl-2-[[4-[[3-[(3-methyl-2-nitroimidazol-4-yl)methoxy]-7-morpholin-4-yl-1,6-naphthyridin-5-yl]oxy]cyclohexyl]amino]pyrimidine-4-carbonitrile.
What is the SMILES notation for 6-methyl-2-[[4-[[3-[(3-methyl-2-nitroimidazol-4-yl)methoxy]-7-morpholin-4-yl-1,6-naphthyridin-5-yl]oxy]cyclohexyl]amino]pyrimidine-4-carbonitrile?
The canonical SMILES for 6-methyl-2-[[4-[[3-[(3-methyl-2-nitroimidazol-4-yl)methoxy]-7-morpholin-4-yl-1,6-naphthyridin-5-yl]oxy]cyclohexyl]amino]pyrimidine-4-carbonitrile is Cc1cc(C#N)nc(NC2CCC(Oc3nc(N4CCOCC4)cc4ncc(OCc5cnc([N+](=O)[O-])n5C)cc34)CC2)n1.
What is the InChIKey of 6-methyl-2-[[4-[[3-[(3-methyl-2-nitroimidazol-4-yl)methoxy]-7-morpholin-4-yl-1,6-naphthyridin-5-yl]oxy]cyclohexyl]amino]pyrimidine-4-carbonitrile?
The InChIKey is BSAYJUKBZDJNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N10O5/c1-18-11-20(14-30)35-28(33-18)34-19-3-5-22(6-4-19)44-27-24-12-23(43-17-21-15-32-29(37(21)2)39(40)41)16-31-25(24)13-26(36-27)38-7-9-42-10-8-38/h11-13,15-16,19,22H,3-10,17H2,1-2H3,(H,33,34,35).
What are the key properties of 6-methyl-2-[[4-[[3-[(3-methyl-2-nitroimidazol-4-yl)methoxy]-7-morpholin-4-yl-1,6-naphthyridin-5-yl]oxy]cyclohexyl]amino]pyrimidine-4-carbonitrile?
6-methyl-2-[[4-[[3-[(3-methyl-2-nitroimidazol-4-yl)methoxy]-7-morpholin-4-yl-1,6-naphthyridin-5-yl]oxy]cyclohexyl]amino]pyrimidine-4-carbonitrile has a molecular weight of 600.64 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[[4-[[3-[(3-methyl-2-nitroimidazol-4-yl)methoxy]-7-morpholin-4-yl-1,6-naphthyridin-5-yl]oxy]cyclohexyl]amino]pyrimidine-4-carbonitrile is sourced from PubChem (CID 165113482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).