3-(2-aminopyrimidin-5-yl)-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine

C21H16F4N8 — CID 146596836

IUPAC3-(2-aminopyrimidin-5-yl)-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
SMILESCCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(N)nc3)c(-n3ccc(C(F)(F)F)n3)c12
InChIInChI=1S/C21H16F4N8/c1-2-27-14-6-11(22)5-12-16-18(33-4-3-15(32-33)21(23,24)25)13(9-28-19(16)31-17(12)14)10-7-29-20(26)30-8-10/h3-9,27H,2H2,1H3,(H,28,31)(H2,26,29,30)
InChIKeyOZVMDNJOZRUXPQ-UHFFFAOYSA-N
MW456.41 g/mol
LogP4.53
Rot. Bonds4

About 3-(2-aminopyrimidin-5-yl)-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine

3-(2-aminopyrimidin-5-yl)-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine (PubChem CID 146596836) has the molecular formula C21H16F4N8 and a molecular weight of 456.41 g/mol. Its IUPAC name is 3-(2-aminopyrimidin-5-yl)-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine.

Molecular Properties

Compound Name3-(2-aminopyrimidin-5-yl)-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
PubChem CID146596836
Molecular FormulaC21H16F4N8
Molecular Weight456.41 g/mol
Exact Mass456.14
IUPAC Name3-(2-aminopyrimidin-5-yl)-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
SMILESCCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(N)nc3)c(-n3ccc(C(F)(F)F)n3)c12
InChIInChI=1S/C21H16F4N8/c1-2-27-14-6-11(22)5-12-16-18(33-4-3-15(32-33)21(23,24)25)13(9-28-19(16)31-17(12)14)10-7-29-20(26)30-8-10/h3-9,27H,2H2,1H3,(H,28,31)(H2,26,29,30)
InChIKeyOZVMDNJOZRUXPQ-UHFFFAOYSA-N
XLogP4.53
TPSA110.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.41
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminopyrimidin-5-yl)-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine?
The IUPAC name of 3-(2-aminopyrimidin-5-yl)-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine (CID 146596836) is 3-(2-aminopyrimidin-5-yl)-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine.
What is the SMILES notation for 3-(2-aminopyrimidin-5-yl)-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine?
The canonical SMILES for 3-(2-aminopyrimidin-5-yl)-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine is CCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(N)nc3)c(-n3ccc(C(F)(F)F)n3)c12.
What is the InChIKey of 3-(2-aminopyrimidin-5-yl)-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine?
The InChIKey is OZVMDNJOZRUXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N8/c1-2-27-14-6-11(22)5-12-16-18(33-4-3-15(32-33)21(23,24)25)13(9-28-19(16)31-17(12)14)10-7-29-20(26)30-8-10/h3-9,27H,2H2,1H3,(H,28,31)(H2,26,29,30).
What are the key properties of 3-(2-aminopyrimidin-5-yl)-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine?
3-(2-aminopyrimidin-5-yl)-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine has a molecular weight of 456.41 g/mol, XLogP of 4.53, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminopyrimidin-5-yl)-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine is sourced from PubChem (CID 146596836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).