(2R,6S)-2-ethynyl-4-[6-[5-(2-methoxyethoxy)-1H-indazol-3-yl]pyrimidin-4-yl]-6-methylmorpholine

C21H23N5O3 — CID 130372424

IUPAC(2R,6S)-2-ethynyl-4-[6-[5-(2-methoxyethoxy)-1H-indazol-3-yl]pyrimidin-4-yl]-6-methylmorpholine
SMILESC#C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OCCOC)cc34)ncn2)C[C@H](C)O1
InChIInChI=1S/C21H23N5O3/c1-4-15-12-26(11-14(2)29-15)20-10-19(22-13-23-20)21-17-9-16(28-8-7-27-3)5-6-18(17)24-25-21/h1,5-6,9-10,13-15H,7-8,11-12H2,2-3H3,(H,24,25)/t14-,15+/m0/s1
InChIKeyUFVCJZDLXOMOKK-LSDHHAIUSA-N
MW393.45 g/mol
LogP2.27
Rot. Bonds6

About (2R,6S)-2-ethynyl-4-[6-[5-(2-methoxyethoxy)-1H-indazol-3-yl]pyrimidin-4-yl]-6-methylmorpholine

(2R,6S)-2-ethynyl-4-[6-[5-(2-methoxyethoxy)-1H-indazol-3-yl]pyrimidin-4-yl]-6-methylmorpholine (PubChem CID 130372424) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is (2R,6S)-2-ethynyl-4-[6-[5-(2-methoxyethoxy)-1H-indazol-3-yl]pyrimidin-4-yl]-6-methylmorpholine.

Molecular Properties

Compound Name(2R,6S)-2-ethynyl-4-[6-[5-(2-methoxyethoxy)-1H-indazol-3-yl]pyrimidin-4-yl]-6-methylmorpholine
PubChem CID130372424
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name(2R,6S)-2-ethynyl-4-[6-[5-(2-methoxyethoxy)-1H-indazol-3-yl]pyrimidin-4-yl]-6-methylmorpholine
SMILESC#C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OCCOC)cc34)ncn2)C[C@H](C)O1
InChIInChI=1S/C21H23N5O3/c1-4-15-12-26(11-14(2)29-15)20-10-19(22-13-23-20)21-17-9-16(28-8-7-27-3)5-6-18(17)24-25-21/h1,5-6,9-10,13-15H,7-8,11-12H2,2-3H3,(H,24,25)/t14-,15+/m0/s1
InChIKeyUFVCJZDLXOMOKK-LSDHHAIUSA-N
XLogP2.27
TPSA85.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2R,6S)-2-ethynyl-4-[6-[5-(2-methoxyethoxy)-1H-indazol-3-yl]pyrimidin-4-yl]-6-methylmorpholine with MolForge

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Launch Full Analysis

Related Compounds

(2S)-4-[6-[5-(2-methoxyethoxy)-1H-indazol-3-yl]pyrimidin-4-yl]-2-methylmorpholine
CID 90398682
(2S,6R)-4-[6-[5-(1-methoxypropan-2-yloxy)-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine
CID 90400140
(2S,6R)-2-ethenyl-6-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]morpholine
CID 144694912
3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-methoxy-1H-indazole
CID 90398715
4-[3-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-1H-indazol-5-yl]benzonitrile
CID 118652680
3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-indazole
CID 78321838
3-[6-(azetidin-1-yl)pyrimidin-4-yl]-5-ethoxy-1H-indazole
CID 165138004
4-methoxy-1-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 123977170
1-[6-[5-(1-methoxypropan-2-yloxy)-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-ol
CID 123220019
(3S,4S)-4-methoxy-1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-ol
CID 90398251
5-(1-methylcyclopropyl)oxy-3-[6-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl]-1H-indazole
CID 90398252
ethane;3-[6-(3-methylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-indazole
CID 156867094

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-2-ethynyl-4-[6-[5-(2-methoxyethoxy)-1H-indazol-3-yl]pyrimidin-4-yl]-6-methylmorpholine?
The IUPAC name of (2R,6S)-2-ethynyl-4-[6-[5-(2-methoxyethoxy)-1H-indazol-3-yl]pyrimidin-4-yl]-6-methylmorpholine (CID 130372424) is (2R,6S)-2-ethynyl-4-[6-[5-(2-methoxyethoxy)-1H-indazol-3-yl]pyrimidin-4-yl]-6-methylmorpholine.
What is the SMILES notation for (2R,6S)-2-ethynyl-4-[6-[5-(2-methoxyethoxy)-1H-indazol-3-yl]pyrimidin-4-yl]-6-methylmorpholine?
The canonical SMILES for (2R,6S)-2-ethynyl-4-[6-[5-(2-methoxyethoxy)-1H-indazol-3-yl]pyrimidin-4-yl]-6-methylmorpholine is C#C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OCCOC)cc34)ncn2)C[C@H](C)O1.
What is the InChIKey of (2R,6S)-2-ethynyl-4-[6-[5-(2-methoxyethoxy)-1H-indazol-3-yl]pyrimidin-4-yl]-6-methylmorpholine?
The InChIKey is UFVCJZDLXOMOKK-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-4-15-12-26(11-14(2)29-15)20-10-19(22-13-23-20)21-17-9-16(28-8-7-27-3)5-6-18(17)24-25-21/h1,5-6,9-10,13-15H,7-8,11-12H2,2-3H3,(H,24,25)/t14-,15+/m0/s1.
What are the key properties of (2R,6S)-2-ethynyl-4-[6-[5-(2-methoxyethoxy)-1H-indazol-3-yl]pyrimidin-4-yl]-6-methylmorpholine?
(2R,6S)-2-ethynyl-4-[6-[5-(2-methoxyethoxy)-1H-indazol-3-yl]pyrimidin-4-yl]-6-methylmorpholine has a molecular weight of 393.45 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2-ethynyl-4-[6-[5-(2-methoxyethoxy)-1H-indazol-3-yl]pyrimidin-4-yl]-6-methylmorpholine is sourced from PubChem (CID 130372424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).