6-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidin-4-amine

C20H18ClFN6O — CID 90117512

IUPAC6-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidin-4-amine
SMILESCc1cc2c(F)c(Oc3nc(Cl)cc(N(C)c4cc(C5CC5)[nH]n4)n3)ccc2[nH]1
InChIInChI=1S/C20H18ClFN6O/c1-10-7-12-13(23-10)5-6-15(19(12)22)29-20-24-16(21)9-17(25-20)28(2)18-8-14(26-27-18)11-3-4-11/h5-9,11,23H,3-4H2,1-2H3,(H,26,27)
InChIKeyAHQHPSVZCPJEAD-UHFFFAOYSA-N
MW412.86 g/mol
LogP5.22
Rot. Bonds5

About 6-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidin-4-amine

6-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidin-4-amine (PubChem CID 90117512) has the molecular formula C20H18ClFN6O and a molecular weight of 412.86 g/mol. Its IUPAC name is 6-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidin-4-amine
PubChem CID90117512
Molecular FormulaC20H18ClFN6O
Molecular Weight412.86 g/mol
Exact Mass412.12
IUPAC Name6-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidin-4-amine
SMILESCc1cc2c(F)c(Oc3nc(Cl)cc(N(C)c4cc(C5CC5)[nH]n4)n3)ccc2[nH]1
InChIInChI=1S/C20H18ClFN6O/c1-10-7-12-13(23-10)5-6-15(19(12)22)29-20-24-16(21)9-17(25-20)28(2)18-8-14(26-27-18)11-3-4-11/h5-9,11,23H,3-4H2,1-2H3,(H,26,27)
InChIKeyAHQHPSVZCPJEAD-UHFFFAOYSA-N
XLogP5.22
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.86
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidin-4-amine with MolForge

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Related Compounds

6-methoxy-3,8-dimethyl-4-(pyrrolidin-1-ylmethyl)-2H-pyrazolo[3,4-b]quinoline
CID 46239427
2-(azepan-1-yl)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methoxyquinazolin-4-amine
CID 134816472
4-N-(5-ethyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-6-methoxyquinazoline-2,4-diamine
CID 164616025
4-N-(5-ethyl-1H-pyrazol-3-yl)-2-N-[2-(4-fluorophenyl)ethyl]-6-methoxyquinazoline-2,4-diamine
CID 164627666
4-Chloro-6-methoxy-3-methyl-1H-pyrazolo[3,4-b]quinoline
CID 510448
US10172858, Table 2.14
CID 135911763
US10172858, Table 2.5
CID 135911754
Indol-5-ol derivative 1
CID 74221651
1-tert-butyl-3-(5-methoxy-1H-indol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 162662322
US10172858, Table 2.13
CID 135911762
US10172858, Table 2.29
CID 136088578
3-Hydrazinyl-8-methoxy-5h-[1,2,4]triazino[5,6-b]indole
CID 153527860

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidin-4-amine?
The IUPAC name of 6-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidin-4-amine (CID 90117512) is 6-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidin-4-amine is Cc1cc2c(F)c(Oc3nc(Cl)cc(N(C)c4cc(C5CC5)[nH]n4)n3)ccc2[nH]1.
What is the InChIKey of 6-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidin-4-amine?
The InChIKey is AHQHPSVZCPJEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN6O/c1-10-7-12-13(23-10)5-6-15(19(12)22)29-20-24-16(21)9-17(25-20)28(2)18-8-14(26-27-18)11-3-4-11/h5-9,11,23H,3-4H2,1-2H3,(H,26,27).
What are the key properties of 6-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidin-4-amine?
6-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidin-4-amine has a molecular weight of 412.86 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidin-4-amine is sourced from PubChem (CID 90117512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).