methyl N-[[5-[(1R)-1-[7-(cyclopropylamino)pyrido[3,4-b]pyrazin-5-yl]ethoxy]-3-(1-methylpyrazol-4-yl)indazol-1-yl]methyl]carbamate

C26H27N9O3 — CID 178171004

IUPACmethyl N-[[5-[(1R)-1-[7-(cyclopropylamino)pyrido[3,4-b]pyrazin-5-yl]ethoxy]-3-(1-methylpyrazol-4-yl)indazol-1-yl]methyl]carbamate
SMILESCOC(=O)NCn1nc(-c2cnn(C)c2)c2cc(O[C@H](C)c3nc(NC4CC4)cc4nccnc34)ccc21
InChIInChI=1S/C26H27N9O3/c1-15(23-25-20(27-8-9-28-25)11-22(32-23)31-17-4-5-17)38-18-6-7-21-19(10-18)24(16-12-30-34(2)13-16)33-35(21)14-29-26(36)37-3/h6-13,15,17H,4-5,14H2,1-3H3,(H,29,36)(H,31,32)/t15-/m1/s1
InChIKeyXIKIHSGKMIERGG-OAHLLOKOSA-N
MW513.56 g/mol
LogP3.80
Rot. Bonds8

About methyl N-[[5-[(1R)-1-[7-(cyclopropylamino)pyrido[3,4-b]pyrazin-5-yl]ethoxy]-3-(1-methylpyrazol-4-yl)indazol-1-yl]methyl]carbamate

methyl N-[[5-[(1R)-1-[7-(cyclopropylamino)pyrido[3,4-b]pyrazin-5-yl]ethoxy]-3-(1-methylpyrazol-4-yl)indazol-1-yl]methyl]carbamate (PubChem CID 178171004) has the molecular formula C26H27N9O3 and a molecular weight of 513.56 g/mol. Its IUPAC name is methyl N-[[5-[(1R)-1-[7-(cyclopropylamino)pyrido[3,4-b]pyrazin-5-yl]ethoxy]-3-(1-methylpyrazol-4-yl)indazol-1-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[5-[(1R)-1-[7-(cyclopropylamino)pyrido[3,4-b]pyrazin-5-yl]ethoxy]-3-(1-methylpyrazol-4-yl)indazol-1-yl]methyl]carbamate
PubChem CID178171004
Molecular FormulaC26H27N9O3
Molecular Weight513.56 g/mol
Exact Mass513.22
IUPAC Namemethyl N-[[5-[(1R)-1-[7-(cyclopropylamino)pyrido[3,4-b]pyrazin-5-yl]ethoxy]-3-(1-methylpyrazol-4-yl)indazol-1-yl]methyl]carbamate
SMILESCOC(=O)NCn1nc(-c2cnn(C)c2)c2cc(O[C@H](C)c3nc(NC4CC4)cc4nccnc34)ccc21
InChIInChI=1S/C26H27N9O3/c1-15(23-25-20(27-8-9-28-25)11-22(32-23)31-17-4-5-17)38-18-6-7-21-19(10-18)24(16-12-30-34(2)13-16)33-35(21)14-29-26(36)37-3/h6-13,15,17H,4-5,14H2,1-3H3,(H,29,36)(H,31,32)/t15-/m1/s1
InChIKeyXIKIHSGKMIERGG-OAHLLOKOSA-N
XLogP3.80
TPSA133.90 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.56
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

sodium [5-[(1R)-1-[7-(cyclopropylamino)pyrido[3,4-b]pyrazin-5-yl]ethoxy]-3-(1-methylpyrazol-4-yl)indazol-1-yl]-[(2-methylpropan-2-yl)oxy]phosphinate
CID 178170994
5-[1-[[3-(1-methylpyrazol-4-yl)-1H-indazol-5-yl]oxy]ethyl]-7-propan-2-ylquinoxaline
CID 171830430
N-methyl-8-[1-[[3-(1-methylpyrazol-4-yl)-1H-indazol-5-yl]oxy]ethyl]pyrido[2,3-b]pyrazin-6-amine
CID 178046775
N-[4-[(2,6-dimethyl-3-pyridinyl)oxy]cyclohexyl]-1-methyl-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-6-amine
CID 162773722
4-[4-[6-(methylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-N-propan-2-ylbenzamide
CID 138715410
N-(1-methylindazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)indazol-1-yl]acetamide
CID 46983985
4-methoxy-N-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]benzamide
CID 122275224
6-methoxy-N-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-1H-indole-2-carboxamide
CID 119105613
3-(4-methoxyphenyl)-N-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]propanamide
CID 122275254
carbamoyl 8-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-1,7-naphthyridine-6-carboxylate
CID 175346570
2-(benzimidazol-1-yl)-N-[[3-(1-methylpyrazol-4-yl)pyrazin-2-yl]methyl]acetamide
CID 122162734
5-[1-[[3-[1-(3-methylsulfonylcyclobutyl)pyrazol-4-yl]-1H-indazol-5-yl]oxy]ethyl]quinoxaline
CID 171830458

Frequently Asked Questions

What is the IUPAC name of methyl N-[[5-[(1R)-1-[7-(cyclopropylamino)pyrido[3,4-b]pyrazin-5-yl]ethoxy]-3-(1-methylpyrazol-4-yl)indazol-1-yl]methyl]carbamate?
The IUPAC name of methyl N-[[5-[(1R)-1-[7-(cyclopropylamino)pyrido[3,4-b]pyrazin-5-yl]ethoxy]-3-(1-methylpyrazol-4-yl)indazol-1-yl]methyl]carbamate (CID 178171004) is methyl N-[[5-[(1R)-1-[7-(cyclopropylamino)pyrido[3,4-b]pyrazin-5-yl]ethoxy]-3-(1-methylpyrazol-4-yl)indazol-1-yl]methyl]carbamate.
What is the SMILES notation for methyl N-[[5-[(1R)-1-[7-(cyclopropylamino)pyrido[3,4-b]pyrazin-5-yl]ethoxy]-3-(1-methylpyrazol-4-yl)indazol-1-yl]methyl]carbamate?
The canonical SMILES for methyl N-[[5-[(1R)-1-[7-(cyclopropylamino)pyrido[3,4-b]pyrazin-5-yl]ethoxy]-3-(1-methylpyrazol-4-yl)indazol-1-yl]methyl]carbamate is COC(=O)NCn1nc(-c2cnn(C)c2)c2cc(O[C@H](C)c3nc(NC4CC4)cc4nccnc34)ccc21.
What is the InChIKey of methyl N-[[5-[(1R)-1-[7-(cyclopropylamino)pyrido[3,4-b]pyrazin-5-yl]ethoxy]-3-(1-methylpyrazol-4-yl)indazol-1-yl]methyl]carbamate?
The InChIKey is XIKIHSGKMIERGG-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H27N9O3/c1-15(23-25-20(27-8-9-28-25)11-22(32-23)31-17-4-5-17)38-18-6-7-21-19(10-18)24(16-12-30-34(2)13-16)33-35(21)14-29-26(36)37-3/h6-13,15,17H,4-5,14H2,1-3H3,(H,29,36)(H,31,32)/t15-/m1/s1.
What are the key properties of methyl N-[[5-[(1R)-1-[7-(cyclopropylamino)pyrido[3,4-b]pyrazin-5-yl]ethoxy]-3-(1-methylpyrazol-4-yl)indazol-1-yl]methyl]carbamate?
methyl N-[[5-[(1R)-1-[7-(cyclopropylamino)pyrido[3,4-b]pyrazin-5-yl]ethoxy]-3-(1-methylpyrazol-4-yl)indazol-1-yl]methyl]carbamate has a molecular weight of 513.56 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[5-[(1R)-1-[7-(cyclopropylamino)pyrido[3,4-b]pyrazin-5-yl]ethoxy]-3-(1-methylpyrazol-4-yl)indazol-1-yl]methyl]carbamate is sourced from PubChem (CID 178171004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).