N-[1-[3-methyl-2-(oxidoamino)imidazol-4-yl]ethyl]-N-[7-morpholin-4-yl-5-[4-[[5-(2-morpholin-4-ylethyl)pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide

C35H48N11O6S- — CID 165113610

IUPACN-[1-[3-methyl-2-(oxidoamino)imidazol-4-yl]ethyl]-N-[7-morpholin-4-yl-5-[4-[[5-(2-morpholin-4-ylethyl)pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide
SMILESCC(c1cnc(N[O-])n1C)N(c1cnc2cc(N3CCOCC3)nc(OC3CCC(Nc4ncc(CCN5CCOCC5)cn4)CC3)c2c1)S(C)(=O)=O
InChIInChI=1S/C35H48N11O6S/c1-24(31-23-39-35(42-47)43(31)2)46(53(3,48)49)27-18-29-30(36-22-27)19-32(45-12-16-51-17-13-45)41-33(29)52-28-6-4-26(5-7-28)40-34-37-20-25(21-38-34)8-9-44-10-14-50-15-11-44/h18-24,26,28H,4-17H2,1-3H3,(H2-,37,38,39,40,42,47)/q-1
InChIKeyRQPYDAYPVQZFAK-UHFFFAOYSA-N
MW750.91 g/mol
LogP3.10
Rot. Bonds13

About N-[1-[3-methyl-2-(oxidoamino)imidazol-4-yl]ethyl]-N-[7-morpholin-4-yl-5-[4-[[5-(2-morpholin-4-ylethyl)pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide

N-[1-[3-methyl-2-(oxidoamino)imidazol-4-yl]ethyl]-N-[7-morpholin-4-yl-5-[4-[[5-(2-morpholin-4-ylethyl)pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide (PubChem CID 165113610) has the molecular formula C35H48N11O6S- and a molecular weight of 750.91 g/mol. Its IUPAC name is N-[1-[3-methyl-2-(oxidoamino)imidazol-4-yl]ethyl]-N-[7-morpholin-4-yl-5-[4-[[5-(2-morpholin-4-ylethyl)pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[3-methyl-2-(oxidoamino)imidazol-4-yl]ethyl]-N-[7-morpholin-4-yl-5-[4-[[5-(2-morpholin-4-ylethyl)pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide
PubChem CID165113610
Molecular FormulaC35H48N11O6S-
Molecular Weight750.91 g/mol
Exact Mass750.35
IUPAC NameN-[1-[3-methyl-2-(oxidoamino)imidazol-4-yl]ethyl]-N-[7-morpholin-4-yl-5-[4-[[5-(2-morpholin-4-ylethyl)pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide
SMILESCC(c1cnc(N[O-])n1C)N(c1cnc2cc(N3CCOCC3)nc(OC3CCC(Nc4ncc(CCN5CCOCC5)cn4)CC3)c2c1)S(C)(=O)=O
InChIInChI=1S/C35H48N11O6S/c1-24(31-23-39-35(42-47)43(31)2)46(53(3,48)49)27-18-29-30(36-22-27)19-32(45-12-16-51-17-13-45)41-33(29)52-28-6-4-26(5-7-28)40-34-37-20-25(21-38-34)8-9-44-10-14-50-15-11-44/h18-24,26,28H,4-17H2,1-3H3,(H2-,37,38,39,40,42,47)/q-1
InChIKeyRQPYDAYPVQZFAK-UHFFFAOYSA-N
XLogP3.10
TPSA188.05 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.91
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-methyl-2-(oxidoamino)imidazol-4-yl]ethyl]-N-[7-morpholin-4-yl-5-[4-[[5-(2-morpholin-4-ylethyl)pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide?
The IUPAC name of N-[1-[3-methyl-2-(oxidoamino)imidazol-4-yl]ethyl]-N-[7-morpholin-4-yl-5-[4-[[5-(2-morpholin-4-ylethyl)pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide (CID 165113610) is N-[1-[3-methyl-2-(oxidoamino)imidazol-4-yl]ethyl]-N-[7-morpholin-4-yl-5-[4-[[5-(2-morpholin-4-ylethyl)pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[3-methyl-2-(oxidoamino)imidazol-4-yl]ethyl]-N-[7-morpholin-4-yl-5-[4-[[5-(2-morpholin-4-ylethyl)pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide?
The canonical SMILES for N-[1-[3-methyl-2-(oxidoamino)imidazol-4-yl]ethyl]-N-[7-morpholin-4-yl-5-[4-[[5-(2-morpholin-4-ylethyl)pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide is CC(c1cnc(N[O-])n1C)N(c1cnc2cc(N3CCOCC3)nc(OC3CCC(Nc4ncc(CCN5CCOCC5)cn4)CC3)c2c1)S(C)(=O)=O.
What is the InChIKey of N-[1-[3-methyl-2-(oxidoamino)imidazol-4-yl]ethyl]-N-[7-morpholin-4-yl-5-[4-[[5-(2-morpholin-4-ylethyl)pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide?
The InChIKey is RQPYDAYPVQZFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N11O6S/c1-24(31-23-39-35(42-47)43(31)2)46(53(3,48)49)27-18-29-30(36-22-27)19-32(45-12-16-51-17-13-45)41-33(29)52-28-6-4-26(5-7-28)40-34-37-20-25(21-38-34)8-9-44-10-14-50-15-11-44/h18-24,26,28H,4-17H2,1-3H3,(H2-,37,38,39,40,42,47)/q-1.
What are the key properties of N-[1-[3-methyl-2-(oxidoamino)imidazol-4-yl]ethyl]-N-[7-morpholin-4-yl-5-[4-[[5-(2-morpholin-4-ylethyl)pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide?
N-[1-[3-methyl-2-(oxidoamino)imidazol-4-yl]ethyl]-N-[7-morpholin-4-yl-5-[4-[[5-(2-morpholin-4-ylethyl)pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide has a molecular weight of 750.91 g/mol, XLogP of 3.10, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-methyl-2-(oxidoamino)imidazol-4-yl]ethyl]-N-[7-morpholin-4-yl-5-[4-[[5-(2-morpholin-4-ylethyl)pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide is sourced from PubChem (CID 165113610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).