4-[4-(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole

C23H22N6O2 — CID 90395646

IUPAC4-[4-(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c(C4CC4)n[nH]c3C)c12
InChIInChI=1S/C23H22N6O2/c1-10-19(21(28-27-10)13-5-6-13)22-20-14-8-17(30-4)15(18-11(2)29-31-12(18)3)7-16(14)26-23(20)25-9-24-22/h7-9,13H,5-6H2,1-4H3,(H,27,28)(H,24,25,26)
InChIKeyVMFXJMOASBHFCY-UHFFFAOYSA-N
MW414.47 g/mol
LogP4.97
Rot. Bonds4

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

4-[4-(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 90395646) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 4-[4-(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[4-(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID90395646
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name4-[4-(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c(C4CC4)n[nH]c3C)c12
InChIInChI=1S/C23H22N6O2/c1-10-19(21(28-27-10)13-5-6-13)22-20-14-8-17(30-4)15(18-11(2)29-31-12(18)3)7-16(14)26-23(20)25-9-24-22/h7-9,13H,5-6H2,1-4H3,(H,27,28)(H,24,25,26)
InChIKeyVMFXJMOASBHFCY-UHFFFAOYSA-N
XLogP4.97
TPSA105.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[4-(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (CID 90395646) is 4-[4-(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[4-(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[4-(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c(C4CC4)n[nH]c3C)c12.
What is the InChIKey of 4-[4-(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is VMFXJMOASBHFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2/c1-10-19(21(28-27-10)13-5-6-13)22-20-14-8-17(30-4)15(18-11(2)29-31-12(18)3)7-16(14)26-23(20)25-9-24-22/h7-9,13H,5-6H2,1-4H3,(H,27,28)(H,24,25,26).
What are the key properties of 4-[4-(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
4-[4-(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 414.47 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 90395646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).