ethyl 2-[4-[1-[2-methoxy-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]piperidin-1-yl]acetate

C27H36N6O4 — CID 135262584

IUPACethyl 2-[4-[1-[2-methoxy-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(c2cc3c(cnn3-c3cc(N4CCOC[C@@H]4C)nc(OC)n3)cc2C)CC1
InChIInChI=1S/C27H36N6O4/c1-5-37-26(34)16-31-8-6-20(7-9-31)22-13-23-21(12-18(22)2)15-28-33(23)25-14-24(29-27(30-25)35-4)32-10-11-36-17-19(32)3/h12-15,19-20H,5-11,16-17H2,1-4H3/t19-/m0/s1
InChIKeyNBGRAFAOTRLOQJ-IBGZPJMESA-N
MW508.62 g/mol
LogP3.10
Rot. Bonds7

About ethyl 2-[4-[1-[2-methoxy-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]piperidin-1-yl]acetate

ethyl 2-[4-[1-[2-methoxy-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]piperidin-1-yl]acetate (PubChem CID 135262584) has the molecular formula C27H36N6O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is ethyl 2-[4-[1-[2-methoxy-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]piperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[1-[2-methoxy-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]piperidin-1-yl]acetate
PubChem CID135262584
Molecular FormulaC27H36N6O4
Molecular Weight508.62 g/mol
Exact Mass508.28
IUPAC Nameethyl 2-[4-[1-[2-methoxy-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(c2cc3c(cnn3-c3cc(N4CCOC[C@@H]4C)nc(OC)n3)cc2C)CC1
InChIInChI=1S/C27H36N6O4/c1-5-37-26(34)16-31-8-6-20(7-9-31)22-13-23-21(12-18(22)2)15-28-33(23)25-14-24(29-27(30-25)35-4)32-10-11-36-17-19(32)3/h12-15,19-20H,5-11,16-17H2,1-4H3/t19-/m0/s1
InChIKeyNBGRAFAOTRLOQJ-IBGZPJMESA-N
XLogP3.10
TPSA94.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[4-[1-[2-methoxy-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]piperidin-1-yl]acetate with MolForge

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Related Compounds

(3S)-4-[2-methoxy-6-(5-methyl-6-piperidin-4-ylindazol-1-yl)pyrimidin-4-yl]-3-methylmorpholine
CID 153301779
[4-[2-methoxy-6-[5-methyl-6-[1-(oxetan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]-5-methylmorpholin-2-yl]methanol
CID 135262637
1-[2-methoxy-6-[5-methyl-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]-3-methylazetidin-3-ol
CID 135276546
(3R)-1-[2-methoxy-6-[5-methyl-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol
CID 135276553
[(2R)-4-[2-methoxy-6-[5-methyl-6-[1-(oxetan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]morpholin-2-yl]methanol
CID 126485821
5-[2-methoxy-6-[5-methyl-6-[1-(oxetan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.2]octane
CID 135274034
4-[1-[2-methoxy-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylic acid
CID 155347101
1-[6-(azetidin-1-yl)-2-methoxypyrimidin-4-yl]-5-methyl-6-[1-(2-methylsulfanylethyl)piperidin-4-yl]indazole
CID 135279384
tert-butyl 4-[1-[2-methoxy-6-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate
CID 126485892
4-[1-[2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-5-methylindazol-6-yl]-1-(oxolan-3-yl)piperidin-3-ol
CID 135273929
(3S,4S)-4-[1-[2-methoxy-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]-1-(oxolan-3-yl)piperidin-3-ol
CID 153284174
5-[2-methoxy-6-(5-methyl-6-piperidin-4-ylindazol-1-yl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;sulfane
CID 169425912

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[1-[2-methoxy-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]piperidin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[1-[2-methoxy-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]piperidin-1-yl]acetate (CID 135262584) is ethyl 2-[4-[1-[2-methoxy-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]piperidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[1-[2-methoxy-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]piperidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[1-[2-methoxy-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]piperidin-1-yl]acetate is CCOC(=O)CN1CCC(c2cc3c(cnn3-c3cc(N4CCOC[C@@H]4C)nc(OC)n3)cc2C)CC1.
What is the InChIKey of ethyl 2-[4-[1-[2-methoxy-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]piperidin-1-yl]acetate?
The InChIKey is NBGRAFAOTRLOQJ-IBGZPJMESA-N. The full InChI is InChI=1S/C27H36N6O4/c1-5-37-26(34)16-31-8-6-20(7-9-31)22-13-23-21(12-18(22)2)15-28-33(23)25-14-24(29-27(30-25)35-4)32-10-11-36-17-19(32)3/h12-15,19-20H,5-11,16-17H2,1-4H3/t19-/m0/s1.
What are the key properties of ethyl 2-[4-[1-[2-methoxy-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]piperidin-1-yl]acetate?
ethyl 2-[4-[1-[2-methoxy-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]piperidin-1-yl]acetate has a molecular weight of 508.62 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[1-[2-methoxy-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]piperidin-1-yl]acetate is sourced from PubChem (CID 135262584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).