(2S,6R)-2-ethenyl-6-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]morpholine

C22H25N5O2 — CID 144694912

IUPAC(2S,6R)-2-ethenyl-6-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]morpholine
SMILESC=C[C@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@@H](C)O1
InChIInChI=1S/C22H25N5O2/c1-4-15-12-27(11-14(2)28-15)20-10-19(23-13-24-20)21-17-9-16(29-22(3)7-8-22)5-6-18(17)25-26-21/h4-6,9-10,13-15H,1,7-8,11-12H2,2-3H3,(H,25,26)/t14-,15+/m1/s1
InChIKeyQRWAXBYTRBTMMT-CABCVRRESA-N
MW391.48 g/mol
LogP3.73
Rot. Bonds5

About (2S,6R)-2-ethenyl-6-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]morpholine

(2S,6R)-2-ethenyl-6-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]morpholine (PubChem CID 144694912) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is (2S,6R)-2-ethenyl-6-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name(2S,6R)-2-ethenyl-6-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]morpholine
PubChem CID144694912
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name(2S,6R)-2-ethenyl-6-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]morpholine
SMILESC=C[C@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@@H](C)O1
InChIInChI=1S/C22H25N5O2/c1-4-15-12-27(11-14(2)28-15)20-10-19(23-13-24-20)21-17-9-16(29-22(3)7-8-22)5-6-18(17)25-26-21/h4-6,9-10,13-15H,1,7-8,11-12H2,2-3H3,(H,25,26)/t14-,15+/m1/s1
InChIKeyQRWAXBYTRBTMMT-CABCVRRESA-N
XLogP3.73
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
(3S,4S)-4-methoxy-1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-ol
CID 90398251
(2R,6S)-4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine
CID 90398069
3-[6-[(3R)-3-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole
CID 78324278
3-[6-(3-iodopyrrolidin-1-yl)pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole
CID 165138096
5-(1-methylcyclopropyl)oxy-3-[6-[3-(1-methylpyrazol-4-yl)azetidin-1-yl]pyrimidin-4-yl]-1H-indazole
CID 78320512
ethane;5-(1-methylcyclopropyl)oxy-3-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-indazole;molecular hydrogen;hydrofluoride
CID 144694928
methylidyne-[(1S,5R,6S)-6-methyl-3-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-1-yl]azanium
CID 165137846
2-[[(2S)-2-ethenyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]-1,3-oxazole
CID 163969210
[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]morpholin-2-yl]methanol
CID 123483257
2-methyl-8-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
CID 78324899
8-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-3-oxa-8-azabicyclo[3.2.1]octane
CID 118657092

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2-ethenyl-6-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]morpholine?
The IUPAC name of (2S,6R)-2-ethenyl-6-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]morpholine (CID 144694912) is (2S,6R)-2-ethenyl-6-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]morpholine.
What is the SMILES notation for (2S,6R)-2-ethenyl-6-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]morpholine?
The canonical SMILES for (2S,6R)-2-ethenyl-6-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]morpholine is C=C[C@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@@H](C)O1.
What is the InChIKey of (2S,6R)-2-ethenyl-6-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]morpholine?
The InChIKey is QRWAXBYTRBTMMT-CABCVRRESA-N. The full InChI is InChI=1S/C22H25N5O2/c1-4-15-12-27(11-14(2)28-15)20-10-19(23-13-24-20)21-17-9-16(29-22(3)7-8-22)5-6-18(17)25-26-21/h4-6,9-10,13-15H,1,7-8,11-12H2,2-3H3,(H,25,26)/t14-,15+/m1/s1.
What are the key properties of (2S,6R)-2-ethenyl-6-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]morpholine?
(2S,6R)-2-ethenyl-6-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]morpholine has a molecular weight of 391.48 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2-ethenyl-6-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 144694912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).