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

C26H29N7O3 — CID 122508095

IUPACN-(3-cyclopropyl-1-ethylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-(methoxymethyl)-9H-pyrimido[4,5-b]indol-4-amine
SMILESCCn1nc(C2CC2)cc1Nc1nc(COC)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12
InChIInChI=1S/C26H29N7O3/c1-6-33-22(11-18(31-33)15-7-8-15)30-26-24-16-10-20(35-5)17(23-13(2)32-36-14(23)3)9-19(16)27-25(24)28-21(29-26)12-34-4/h9-11,15H,6-8,12H2,1-5H3,(H2,27,28,29,30)
InChIKeyIOUPQJFKVLVXRQ-UHFFFAOYSA-N
MW487.56 g/mol
LogP5.38
Rot. Bonds8

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

N-(3-cyclopropyl-1-ethylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-(methoxymethyl)-9H-pyrimido[4,5-b]indol-4-amine (PubChem CID 122508095) has the molecular formula C26H29N7O3 and a molecular weight of 487.56 g/mol. Its IUPAC name is N-(3-cyclopropyl-1-ethylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-(methoxymethyl)-9H-pyrimido[4,5-b]indol-4-amine.

Molecular Properties

Compound NameN-(3-cyclopropyl-1-ethylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-(methoxymethyl)-9H-pyrimido[4,5-b]indol-4-amine
PubChem CID122508095
Molecular FormulaC26H29N7O3
Molecular Weight487.56 g/mol
Exact Mass487.23
IUPAC NameN-(3-cyclopropyl-1-ethylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-(methoxymethyl)-9H-pyrimido[4,5-b]indol-4-amine
SMILESCCn1nc(C2CC2)cc1Nc1nc(COC)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12
InChIInChI=1S/C26H29N7O3/c1-6-33-22(11-18(31-33)15-7-8-15)30-26-24-16-10-20(35-5)17(23-13(2)32-36-14(23)3)9-19(16)27-25(24)28-21(29-26)12-34-4/h9-11,15H,6-8,12H2,1-5H3,(H2,27,28,29,30)
InChIKeyIOUPQJFKVLVXRQ-UHFFFAOYSA-N
XLogP5.38
TPSA115.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.56
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

N-(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-(methoxymethyl)-9H-pyrimido[4,5-b]indol-4-amine
CID 122508091
4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carbaldehyde
CID 145384626
N-[3-cyclopropyl-1-(1-ethylpiperidin-4-yl)pyrazol-5-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethyl-6-methoxy-9H-pyrimido[4,5-b]indol-4-amine
CID 130266147
3-cyclopropyl-5-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]pyrazole-1-carboxylic acid
CID 146190548
1-[3-[3-cyclopropyl-5-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]pyrazol-1-yl]azetidin-1-yl]ethanone
CID 118340570
1-[4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(2,4-dimethylfuran-3-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]-2,2-dimethylpropan-1-one
CID 165069882
N-(3-cyclopropyl-1-methylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indol-1-amine
CID 118340621
4-(18-ethyl-5-methoxy-15-methyl-9,11,17,18,20,21-hexazapentacyclo[10.8.1.116,19.02,10.03,8]docosa-1(21),2(10),3,5,7,11,16,19(22)-octaen-6-yl)-3,5-dimethyl-1,2-oxazole
CID 144912824
4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
CID 146561209
4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[2-[2-[2-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
CID 138500943
4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
CID 138706064
7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-9H-pyrimido[4,5-b]indol-4-amine
CID 118340691

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclopropyl-1-ethylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-(methoxymethyl)-9H-pyrimido[4,5-b]indol-4-amine?
The IUPAC name of N-(3-cyclopropyl-1-ethylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-(methoxymethyl)-9H-pyrimido[4,5-b]indol-4-amine (CID 122508095) is N-(3-cyclopropyl-1-ethylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-(methoxymethyl)-9H-pyrimido[4,5-b]indol-4-amine.
What is the SMILES notation for N-(3-cyclopropyl-1-ethylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-(methoxymethyl)-9H-pyrimido[4,5-b]indol-4-amine?
The canonical SMILES for N-(3-cyclopropyl-1-ethylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-(methoxymethyl)-9H-pyrimido[4,5-b]indol-4-amine is CCn1nc(C2CC2)cc1Nc1nc(COC)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12.
What is the InChIKey of N-(3-cyclopropyl-1-ethylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-(methoxymethyl)-9H-pyrimido[4,5-b]indol-4-amine?
The InChIKey is IOUPQJFKVLVXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O3/c1-6-33-22(11-18(31-33)15-7-8-15)30-26-24-16-10-20(35-5)17(23-13(2)32-36-14(23)3)9-19(16)27-25(24)28-21(29-26)12-34-4/h9-11,15H,6-8,12H2,1-5H3,(H2,27,28,29,30).
What are the key properties of N-(3-cyclopropyl-1-ethylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-(methoxymethyl)-9H-pyrimido[4,5-b]indol-4-amine?
N-(3-cyclopropyl-1-ethylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-(methoxymethyl)-9H-pyrimido[4,5-b]indol-4-amine has a molecular weight of 487.56 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclopropyl-1-ethylpyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-(methoxymethyl)-9H-pyrimido[4,5-b]indol-4-amine is sourced from PubChem (CID 122508095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).