7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-9H-pyrimido[4,5-b]indol-4-amine

C22H20F3N7O2 — CID 118340726

IUPAC7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-9H-pyrimido[4,5-b]indol-4-amine
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C(F)(F)F)nn3C)c12
InChIInChI=1S/C22H20F3N7O2/c1-9-18(10(2)34-31-9)13-6-14-12(7-15(13)33-5)19-20(28-14)26-11(3)27-21(19)29-17-8-16(22(23,24)25)30-32(17)4/h6-8H,1-5H3,(H2,26,27,28,29)
InChIKeyWAVKDOIQGKYHFD-UHFFFAOYSA-N
MW471.44 g/mol
LogP5.20
Rot. Bonds4

About 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-9H-pyrimido[4,5-b]indol-4-amine

7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-9H-pyrimido[4,5-b]indol-4-amine (PubChem CID 118340726) has the molecular formula C22H20F3N7O2 and a molecular weight of 471.44 g/mol. Its IUPAC name is 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-9H-pyrimido[4,5-b]indol-4-amine.

Molecular Properties

Compound Name7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-9H-pyrimido[4,5-b]indol-4-amine
PubChem CID118340726
Molecular FormulaC22H20F3N7O2
Molecular Weight471.44 g/mol
Exact Mass471.16
IUPAC Name7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-9H-pyrimido[4,5-b]indol-4-amine
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C(F)(F)F)nn3C)c12
InChIInChI=1S/C22H20F3N7O2/c1-9-18(10(2)34-31-9)13-6-14-12(7-15(13)33-5)19-20(28-14)26-11(3)27-21(19)29-17-8-16(22(23,24)25)30-32(17)4/h6-8H,1-5H3,(H2,26,27,28,29)
InChIKeyWAVKDOIQGKYHFD-UHFFFAOYSA-N
XLogP5.20
TPSA106.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.44
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-9H-pyrimido[4,5-b]indol-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-9H-pyrimido[4,5-b]indol-4-amine?
The IUPAC name of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-9H-pyrimido[4,5-b]indol-4-amine (CID 118340726) is 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-9H-pyrimido[4,5-b]indol-4-amine.
What is the SMILES notation for 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-9H-pyrimido[4,5-b]indol-4-amine?
The canonical SMILES for 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-9H-pyrimido[4,5-b]indol-4-amine is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C(F)(F)F)nn3C)c12.
What is the InChIKey of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-9H-pyrimido[4,5-b]indol-4-amine?
The InChIKey is WAVKDOIQGKYHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N7O2/c1-9-18(10(2)34-31-9)13-6-14-12(7-15(13)33-5)19-20(28-14)26-11(3)27-21(19)29-17-8-16(22(23,24)25)30-32(17)4/h6-8H,1-5H3,(H2,26,27,28,29).
What are the key properties of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-9H-pyrimido[4,5-b]indol-4-amine?
7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-9H-pyrimido[4,5-b]indol-4-amine has a molecular weight of 471.44 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-9H-pyrimido[4,5-b]indol-4-amine is sourced from PubChem (CID 118340726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).