6-fluoro-1-[2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]indole-3-carbaldehyde

C24H21FN6O5 — CID 175394658

IUPAC6-fluoro-1-[2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]indole-3-carbaldehyde
SMILESCOc1cc(N2CCOCC2)c([N+](=O)[O-])cc1Nc1nccc(-n2cc(C=O)c3ccc(F)cc32)n1
InChIInChI=1S/C24H21FN6O5/c1-35-22-12-20(29-6-8-36-9-7-29)21(31(33)34)11-18(22)27-24-26-5-4-23(28-24)30-13-15(14-32)17-3-2-16(25)10-19(17)30/h2-5,10-14H,6-9H2,1H3,(H,26,27,28)
InChIKeyRRLBCXIGCOEGTH-UHFFFAOYSA-N
MW492.47 g/mol
LogP3.87
Rot. Bonds7

About 6-fluoro-1-[2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]indole-3-carbaldehyde

6-fluoro-1-[2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]indole-3-carbaldehyde (PubChem CID 175394658) has the molecular formula C24H21FN6O5 and a molecular weight of 492.47 g/mol. Its IUPAC name is 6-fluoro-1-[2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]indole-3-carbaldehyde.

Molecular Properties

Compound Name6-fluoro-1-[2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]indole-3-carbaldehyde
PubChem CID175394658
Molecular FormulaC24H21FN6O5
Molecular Weight492.47 g/mol
Exact Mass492.16
IUPAC Name6-fluoro-1-[2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]indole-3-carbaldehyde
SMILESCOc1cc(N2CCOCC2)c([N+](=O)[O-])cc1Nc1nccc(-n2cc(C=O)c3ccc(F)cc32)n1
InChIInChI=1S/C24H21FN6O5/c1-35-22-12-20(29-6-8-36-9-7-29)21(31(33)34)11-18(22)27-24-26-5-4-23(28-24)30-13-15(14-32)17-3-2-16(25)10-19(17)30/h2-5,10-14H,6-9H2,1H3,(H,26,27,28)
InChIKeyRRLBCXIGCOEGTH-UHFFFAOYSA-N
XLogP3.87
TPSA124.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.47
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-fluoro-1-[2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]indole-3-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carbaldehyde
CID 121269115
[1-[2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]-4-phenylpyrazol-3-yl]methanol
CID 147848799
1-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]quinolin-4-one
CID 130412740
5-fluoro-1-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-3-methylbenzimidazol-2-one;4-methylbenzenesulfonic acid
CID 134518293
3-N-[4-[3-[(dimethylamino)methyl]-6-fluoroindol-1-yl]pyrimidin-2-yl]-2-methoxy-6-morpholin-4-ylpyridine-3,5-diamine
CID 175394692
4-(2,3-dihydroindol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidin-2-amine
CID 130412775
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
N-(2-methoxy-5-nitro-4-piperazin-1-ylphenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
CID 156788089
N-[5-[[4-(6-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 135369258
4-(1,2-benzoxazol-3-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]pyrimidin-2-amine
CID 126667085
N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-spiro[2H-indole-3,1'-cyclopropane]-1-ylpyrimidin-2-amine
CID 118912969
methyl 3-methyl-1-[2-(4-morpholin-4-yl-3-nitroanilino)pyrimidin-4-yl]pyrazole-4-carboxylate
CID 151544621

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-[2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]indole-3-carbaldehyde?
The IUPAC name of 6-fluoro-1-[2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]indole-3-carbaldehyde (CID 175394658) is 6-fluoro-1-[2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]indole-3-carbaldehyde.
What is the SMILES notation for 6-fluoro-1-[2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]indole-3-carbaldehyde?
The canonical SMILES for 6-fluoro-1-[2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]indole-3-carbaldehyde is COc1cc(N2CCOCC2)c([N+](=O)[O-])cc1Nc1nccc(-n2cc(C=O)c3ccc(F)cc32)n1.
What is the InChIKey of 6-fluoro-1-[2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]indole-3-carbaldehyde?
The InChIKey is RRLBCXIGCOEGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O5/c1-35-22-12-20(29-6-8-36-9-7-29)21(31(33)34)11-18(22)27-24-26-5-4-23(28-24)30-13-15(14-32)17-3-2-16(25)10-19(17)30/h2-5,10-14H,6-9H2,1H3,(H,26,27,28).
What are the key properties of 6-fluoro-1-[2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]indole-3-carbaldehyde?
6-fluoro-1-[2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]indole-3-carbaldehyde has a molecular weight of 492.47 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-[2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]indole-3-carbaldehyde is sourced from PubChem (CID 175394658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).