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

C25H22FN7O2 — CID 118340741

IUPAC7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(7-fluoro-1-methylindazol-3-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3nn(C)c4c(F)cccc34)c12
InChIInChI=1S/C25H22FN7O2/c1-11-20(12(2)35-32-11)16-9-18-15(10-19(16)34-5)21-24(29-18)27-13(3)28-25(21)30-23-14-7-6-8-17(26)22(14)33(4)31-23/h6-10H,1-5H3,(H2,27,28,29,30,31)
InChIKeyPTAWSJAUFYLDCG-UHFFFAOYSA-N
MW471.50 g/mol
LogP5.47
Rot. Bonds4

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

7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(7-fluoro-1-methylindazol-3-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine (PubChem CID 118340741) has the molecular formula C25H22FN7O2 and a molecular weight of 471.50 g/mol. Its IUPAC name is 7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(7-fluoro-1-methylindazol-3-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine.

Molecular Properties

Compound Name7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(7-fluoro-1-methylindazol-3-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
PubChem CID118340741
Molecular FormulaC25H22FN7O2
Molecular Weight471.50 g/mol
Exact Mass471.18
IUPAC Name7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(7-fluoro-1-methylindazol-3-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3nn(C)c4c(F)cccc34)c12
InChIInChI=1S/C25H22FN7O2/c1-11-20(12(2)35-32-11)16-9-18-15(10-19(16)34-5)21-24(29-18)27-13(3)28-25(21)30-23-14-7-6-8-17(26)22(14)33(4)31-23/h6-10H,1-5H3,(H2,27,28,29,30,31)
InChIKeyPTAWSJAUFYLDCG-UHFFFAOYSA-N
XLogP5.47
TPSA106.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.50
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(7-fluoro-1-methylindazol-3-yl)-6-methoxy-2-methyl-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)-N-(7-fluoro-1-methylindazol-3-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine?
The IUPAC name of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(7-fluoro-1-methylindazol-3-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine (CID 118340741) is 7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(7-fluoro-1-methylindazol-3-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine.
What is the SMILES notation for 7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(7-fluoro-1-methylindazol-3-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine?
The canonical SMILES for 7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(7-fluoro-1-methylindazol-3-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3nn(C)c4c(F)cccc34)c12.
What is the InChIKey of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(7-fluoro-1-methylindazol-3-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine?
The InChIKey is PTAWSJAUFYLDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN7O2/c1-11-20(12(2)35-32-11)16-9-18-15(10-19(16)34-5)21-24(29-18)27-13(3)28-25(21)30-23-14-7-6-8-17(26)22(14)33(4)31-23/h6-10H,1-5H3,(H2,27,28,29,30,31).
What are the key properties of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(7-fluoro-1-methylindazol-3-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine?
7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(7-fluoro-1-methylindazol-3-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine has a molecular weight of 471.50 g/mol, XLogP of 5.47, 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)-N-(7-fluoro-1-methylindazol-3-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine is sourced from PubChem (CID 118340741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).