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

C23H19ClFN5O2 — CID 118340881

IUPACN-(3-chloro-5-fluorophenyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(F)cc(Cl)c3)c12
InChIInChI=1S/C23H19ClFN5O2/c1-10-20(11(2)32-30-10)17-8-18-16(9-19(17)31-4)21-22(26-12(3)27-23(21)29-18)28-15-6-13(24)5-14(25)7-15/h5-9H,1-4H3,(H2,26,27,28,29)
InChIKeyABRBVOBAYIRTFT-UHFFFAOYSA-N
MW451.89 g/mol
LogP6.24
Rot. Bonds4

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

N-(3-chloro-5-fluorophenyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine (PubChem CID 118340881) has the molecular formula C23H19ClFN5O2 and a molecular weight of 451.89 g/mol. Its IUPAC name is N-(3-chloro-5-fluorophenyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine.

Molecular Properties

Compound NameN-(3-chloro-5-fluorophenyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
PubChem CID118340881
Molecular FormulaC23H19ClFN5O2
Molecular Weight451.89 g/mol
Exact Mass451.12
IUPAC NameN-(3-chloro-5-fluorophenyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(F)cc(Cl)c3)c12
InChIInChI=1S/C23H19ClFN5O2/c1-10-20(11(2)32-30-10)17-8-18-16(9-19(17)31-4)21-22(26-12(3)27-23(21)29-18)28-15-6-13(24)5-14(25)7-15/h5-9H,1-4H3,(H2,26,27,28,29)
InChIKeyABRBVOBAYIRTFT-UHFFFAOYSA-N
XLogP6.24
TPSA88.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.89
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-5-fluorophenyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine?
The IUPAC name of N-(3-chloro-5-fluorophenyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine (CID 118340881) is N-(3-chloro-5-fluorophenyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine.
What is the SMILES notation for N-(3-chloro-5-fluorophenyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine?
The canonical SMILES for N-(3-chloro-5-fluorophenyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(F)cc(Cl)c3)c12.
What is the InChIKey of N-(3-chloro-5-fluorophenyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine?
The InChIKey is ABRBVOBAYIRTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN5O2/c1-10-20(11(2)32-30-10)17-8-18-16(9-19(17)31-4)21-22(26-12(3)27-23(21)29-18)28-15-6-13(24)5-14(25)7-15/h5-9H,1-4H3,(H2,26,27,28,29).
What are the key properties of N-(3-chloro-5-fluorophenyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine?
N-(3-chloro-5-fluorophenyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine has a molecular weight of 451.89 g/mol, XLogP of 6.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-5-fluorophenyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine is sourced from PubChem (CID 118340881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).