N-[4-[3-(dimethylamino)azetidin-1-yl]-2-methoxy-5-nitrophenyl]-4-quinolin-3-ylpyrimidin-2-amine

C25H25N7O3 — CID 118351870

IUPACN-[4-[3-(dimethylamino)azetidin-1-yl]-2-methoxy-5-nitrophenyl]-4-quinolin-3-ylpyrimidin-2-amine
SMILESCOc1cc(N2CC(N(C)C)C2)c([N+](=O)[O-])cc1Nc1nccc(-c2cnc3ccccc3c2)n1
InChIInChI=1S/C25H25N7O3/c1-30(2)18-14-31(15-18)22-12-24(35-3)21(11-23(22)32(33)34)29-25-26-9-8-20(28-25)17-10-16-6-4-5-7-19(16)27-13-17/h4-13,18H,14-15H2,1-3H3,(H,26,28,29)
InChIKeyKCJDBXCGSFCDJE-UHFFFAOYSA-N
MW471.52 g/mol
LogP4.10
Rot. Bonds7

About N-[4-[3-(dimethylamino)azetidin-1-yl]-2-methoxy-5-nitrophenyl]-4-quinolin-3-ylpyrimidin-2-amine

N-[4-[3-(dimethylamino)azetidin-1-yl]-2-methoxy-5-nitrophenyl]-4-quinolin-3-ylpyrimidin-2-amine (PubChem CID 118351870) has the molecular formula C25H25N7O3 and a molecular weight of 471.52 g/mol. Its IUPAC name is N-[4-[3-(dimethylamino)azetidin-1-yl]-2-methoxy-5-nitrophenyl]-4-quinolin-3-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[3-(dimethylamino)azetidin-1-yl]-2-methoxy-5-nitrophenyl]-4-quinolin-3-ylpyrimidin-2-amine
PubChem CID118351870
Molecular FormulaC25H25N7O3
Molecular Weight471.52 g/mol
Exact Mass471.20
IUPAC NameN-[4-[3-(dimethylamino)azetidin-1-yl]-2-methoxy-5-nitrophenyl]-4-quinolin-3-ylpyrimidin-2-amine
SMILESCOc1cc(N2CC(N(C)C)C2)c([N+](=O)[O-])cc1Nc1nccc(-c2cnc3ccccc3c2)n1
InChIInChI=1S/C25H25N7O3/c1-30(2)18-14-31(15-18)22-12-24(35-3)21(11-23(22)32(33)34)29-25-26-9-8-20(28-25)17-10-16-6-4-5-7-19(16)27-13-17/h4-13,18H,14-15H2,1-3H3,(H,26,28,29)
InChIKeyKCJDBXCGSFCDJE-UHFFFAOYSA-N
XLogP4.10
TPSA109.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-(dimethylamino)azetidin-1-yl]-2,5-dimethoxyphenyl]-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine
CID 178015651
N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine
CID 126667184
N-(2-methoxy-5-nitro-4-piperazin-1-ylphenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
CID 156788089
4-(1,2-benzoxazol-3-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]pyrimidin-2-amine
CID 126667085
2-[4-chloro-2-[[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]propan-2-ol
CID 169061722
N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]-5-nitrophenyl]-4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine
CID 126667101
4-[3-(dimethylamino)azetidin-1-yl]-6-methoxy-1-N-[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,3-diamine
CID 126667286
N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-amine
CID 162728709
N-[2-[3-(dimethylamino)azetidin-1-yl]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 178090132
4-[3-(dimethylamino)azetidin-1-yl]-6-methoxy-3-N-(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine
CID 155011185
4-(5-fluoro-1-methylbenzimidazol-2-yl)-N-[2-methoxy-4-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-5-nitrophenyl]pyrimidin-2-amine
CID 178090152
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylbenzimidazol-2-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 178090246

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(dimethylamino)azetidin-1-yl]-2-methoxy-5-nitrophenyl]-4-quinolin-3-ylpyrimidin-2-amine?
The IUPAC name of N-[4-[3-(dimethylamino)azetidin-1-yl]-2-methoxy-5-nitrophenyl]-4-quinolin-3-ylpyrimidin-2-amine (CID 118351870) is N-[4-[3-(dimethylamino)azetidin-1-yl]-2-methoxy-5-nitrophenyl]-4-quinolin-3-ylpyrimidin-2-amine.
What is the SMILES notation for N-[4-[3-(dimethylamino)azetidin-1-yl]-2-methoxy-5-nitrophenyl]-4-quinolin-3-ylpyrimidin-2-amine?
The canonical SMILES for N-[4-[3-(dimethylamino)azetidin-1-yl]-2-methoxy-5-nitrophenyl]-4-quinolin-3-ylpyrimidin-2-amine is COc1cc(N2CC(N(C)C)C2)c([N+](=O)[O-])cc1Nc1nccc(-c2cnc3ccccc3c2)n1.
What is the InChIKey of N-[4-[3-(dimethylamino)azetidin-1-yl]-2-methoxy-5-nitrophenyl]-4-quinolin-3-ylpyrimidin-2-amine?
The InChIKey is KCJDBXCGSFCDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O3/c1-30(2)18-14-31(15-18)22-12-24(35-3)21(11-23(22)32(33)34)29-25-26-9-8-20(28-25)17-10-16-6-4-5-7-19(16)27-13-17/h4-13,18H,14-15H2,1-3H3,(H,26,28,29).
What are the key properties of N-[4-[3-(dimethylamino)azetidin-1-yl]-2-methoxy-5-nitrophenyl]-4-quinolin-3-ylpyrimidin-2-amine?
N-[4-[3-(dimethylamino)azetidin-1-yl]-2-methoxy-5-nitrophenyl]-4-quinolin-3-ylpyrimidin-2-amine has a molecular weight of 471.52 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(dimethylamino)azetidin-1-yl]-2-methoxy-5-nitrophenyl]-4-quinolin-3-ylpyrimidin-2-amine is sourced from PubChem (CID 118351870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).