N-(1,5-dimethylpyrazol-4-yl)-5-fluoro-4-(3-methyl-5-nitroindol-1-yl)pyrimidin-2-amine

C18H16FN7O2 — CID 164911698

IUPACN-(1,5-dimethylpyrazol-4-yl)-5-fluoro-4-(3-methyl-5-nitroindol-1-yl)pyrimidin-2-amine
SMILESCc1cn(-c2nc(Nc3cnn(C)c3C)ncc2F)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C18H16FN7O2/c1-10-9-25(16-5-4-12(26(27)28)6-13(10)16)17-14(19)7-20-18(23-17)22-15-8-21-24(3)11(15)2/h4-9H,1-3H3,(H,20,22,23)
InChIKeyVDIHARHEXJLNKP-UHFFFAOYSA-N
MW381.37 g/mol
LogP3.56
Rot. Bonds4

About N-(1,5-dimethylpyrazol-4-yl)-5-fluoro-4-(3-methyl-5-nitroindol-1-yl)pyrimidin-2-amine

N-(1,5-dimethylpyrazol-4-yl)-5-fluoro-4-(3-methyl-5-nitroindol-1-yl)pyrimidin-2-amine (PubChem CID 164911698) has the molecular formula C18H16FN7O2 and a molecular weight of 381.37 g/mol. Its IUPAC name is N-(1,5-dimethylpyrazol-4-yl)-5-fluoro-4-(3-methyl-5-nitroindol-1-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(1,5-dimethylpyrazol-4-yl)-5-fluoro-4-(3-methyl-5-nitroindol-1-yl)pyrimidin-2-amine
PubChem CID164911698
Molecular FormulaC18H16FN7O2
Molecular Weight381.37 g/mol
Exact Mass381.13
IUPAC NameN-(1,5-dimethylpyrazol-4-yl)-5-fluoro-4-(3-methyl-5-nitroindol-1-yl)pyrimidin-2-amine
SMILESCc1cn(-c2nc(Nc3cnn(C)c3C)ncc2F)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C18H16FN7O2/c1-10-9-25(16-5-4-12(26(27)28)6-13(10)16)17-14(19)7-20-18(23-17)22-15-8-21-24(3)11(15)2/h4-9H,1-3H3,(H,20,22,23)
InChIKeyVDIHARHEXJLNKP-UHFFFAOYSA-N
XLogP3.56
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[1-[5-fluoro-2-[[5-methyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide
CID 171725472
6-chloro-N-(1,5-dimethylpyrazol-4-yl)-7-fluoroquinazolin-2-amine
CID 162747889
N-[2-(4-fluoro-2-methyl-5-nitroanilino)-4-(3-methylindol-1-yl)pyrimidin-5-yl]propanamide
CID 159400210
N-[1-[5-fluoro-2-[[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide
CID 164911694
potassium;hydride;potassiopotassium;propan-2-yl 2-(4-fluoro-2-methyl-5-nitroanilino)-4-(3-methylindol-1-yl)pyrimidine-5-carboxylate
CID 157237730
2-(4-fluoro-2-methyl-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidine-5-carbonitrile
CID 130398627
5-bromo-4-(2-fluoro-5-nitrophenoxy)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 163281533
5-fluoro-2-N-(1-methylpyrazol-4-yl)-4-N-(3-nitrophenyl)pyrimidine-2,4-diamine
CID 170777288
4-methoxy-N-(2-methyl-5-nitrophenyl)pyrimidin-2-amine
CID 57435898
N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(5-methoxy-1,6-dimethylindol-3-yl)-1,3,5-triazin-2-amine
CID 163918666
N-[1-[5-fluoro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]but-2-ynamide
CID 171725460
N-[1-[2-(4-amino-3-fluoroanilino)-5-chloropyrimidin-4-yl]-3-methylindol-5-yl]prop-2-enamide
CID 156804690

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethylpyrazol-4-yl)-5-fluoro-4-(3-methyl-5-nitroindol-1-yl)pyrimidin-2-amine?
The IUPAC name of N-(1,5-dimethylpyrazol-4-yl)-5-fluoro-4-(3-methyl-5-nitroindol-1-yl)pyrimidin-2-amine (CID 164911698) is N-(1,5-dimethylpyrazol-4-yl)-5-fluoro-4-(3-methyl-5-nitroindol-1-yl)pyrimidin-2-amine.
What is the SMILES notation for N-(1,5-dimethylpyrazol-4-yl)-5-fluoro-4-(3-methyl-5-nitroindol-1-yl)pyrimidin-2-amine?
The canonical SMILES for N-(1,5-dimethylpyrazol-4-yl)-5-fluoro-4-(3-methyl-5-nitroindol-1-yl)pyrimidin-2-amine is Cc1cn(-c2nc(Nc3cnn(C)c3C)ncc2F)c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of N-(1,5-dimethylpyrazol-4-yl)-5-fluoro-4-(3-methyl-5-nitroindol-1-yl)pyrimidin-2-amine?
The InChIKey is VDIHARHEXJLNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN7O2/c1-10-9-25(16-5-4-12(26(27)28)6-13(10)16)17-14(19)7-20-18(23-17)22-15-8-21-24(3)11(15)2/h4-9H,1-3H3,(H,20,22,23).
What are the key properties of N-(1,5-dimethylpyrazol-4-yl)-5-fluoro-4-(3-methyl-5-nitroindol-1-yl)pyrimidin-2-amine?
N-(1,5-dimethylpyrazol-4-yl)-5-fluoro-4-(3-methyl-5-nitroindol-1-yl)pyrimidin-2-amine has a molecular weight of 381.37 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethylpyrazol-4-yl)-5-fluoro-4-(3-methyl-5-nitroindol-1-yl)pyrimidin-2-amine is sourced from PubChem (CID 164911698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).