6-chloro-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine

C19H16ClFN6O — CID 90117501

IUPAC6-chloro-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine
SMILESC/C=C/c1cc(Nc2cc(Cl)nc(Oc3ccc4[nH]c(C)cc4c3F)n2)n[nH]1
InChIInChI=1S/C19H16ClFN6O/c1-3-4-11-8-17(27-26-11)24-16-9-15(20)23-19(25-16)28-14-6-5-13-12(18(14)21)7-10(2)22-13/h3-9,22H,1-2H3,(H2,23,24,25,26,27)/b4-3+
InChIKeyNRNCJPIGDVBMSR-ONEGZZNKSA-N
MW398.83 g/mol
LogP5.35
Rot. Bonds5

About 6-chloro-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine

6-chloro-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine (PubChem CID 90117501) has the molecular formula C19H16ClFN6O and a molecular weight of 398.83 g/mol. Its IUPAC name is 6-chloro-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine
PubChem CID90117501
Molecular FormulaC19H16ClFN6O
Molecular Weight398.83 g/mol
Exact Mass398.11
IUPAC Name6-chloro-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine
SMILESC/C=C/c1cc(Nc2cc(Cl)nc(Oc3ccc4[nH]c(C)cc4c3F)n2)n[nH]1
InChIInChI=1S/C19H16ClFN6O/c1-3-4-11-8-17(27-26-11)24-16-9-15(20)23-19(25-16)28-14-6-5-13-12(18(14)21)7-10(2)22-13/h3-9,22H,1-2H3,(H2,23,24,25,26,27)/b4-3+
InChIKeyNRNCJPIGDVBMSR-ONEGZZNKSA-N
XLogP5.35
TPSA91.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.83
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-chloro-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-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
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
6-methoxy-1H-pyrazolo[3,4-b]quinolin-3-amine
CID 667630
US10172858, Table 2.14
CID 135911763
US10172858, Table 2.5
CID 135911754
Indol-5-ol derivative 1
CID 74221651
N-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]quinolin-4-amine
CID 2794231
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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine?
The IUPAC name of 6-chloro-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine (CID 90117501) is 6-chloro-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine is C/C=C/c1cc(Nc2cc(Cl)nc(Oc3ccc4[nH]c(C)cc4c3F)n2)n[nH]1.
What is the InChIKey of 6-chloro-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine?
The InChIKey is NRNCJPIGDVBMSR-ONEGZZNKSA-N. The full InChI is InChI=1S/C19H16ClFN6O/c1-3-4-11-8-17(27-26-11)24-16-9-15(20)23-19(25-16)28-14-6-5-13-12(18(14)21)7-10(2)22-13/h3-9,22H,1-2H3,(H2,23,24,25,26,27)/b4-3+.
What are the key properties of 6-chloro-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine?
6-chloro-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine has a molecular weight of 398.83 g/mol, XLogP of 5.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 90117501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).