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

C22H23N6O+ — CID 165137846

IUPACmethylidyne-[(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
SMILESC#[N+][C@]12CN(c3cc(-c4n[nH]c5ccc(OC6(C)CC6)cc45)ncn3)C[C@H]1[C@@H]2C
InChIInChI=1S/C22H23N6O/c1-13-16-10-28(11-22(13,16)23-3)19-9-18(24-12-25-19)20-15-8-14(29-21(2)6-7-21)4-5-17(15)26-27-20/h3-5,8-9,12-13,16H,6-7,10-11H2,1-2H3,(H,26,27)/q+1/t13-,16-,22-/m0/s1
InChIKeyOUFWYURWXNWWAK-ODIUBACGSA-N
MW387.47 g/mol
LogP3.74
Rot. Bonds4

About 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

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 (PubChem CID 165137846) has the molecular formula C22H23N6O+ and a molecular weight of 387.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethylidyne-[(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
PubChem CID165137846
Molecular FormulaC22H23N6O+
Molecular Weight387.47 g/mol
Exact Mass387.19
IUPAC Namemethylidyne-[(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
SMILESC#[N+][C@]12CN(c3cc(-c4n[nH]c5ccc(OC6(C)CC6)cc45)ncn3)C[C@H]1[C@@H]2C
InChIInChI=1S/C22H23N6O/c1-13-16-10-28(11-22(13,16)23-3)19-9-18(24-12-25-19)20-15-8-14(29-21(2)6-7-21)4-5-17(15)26-27-20/h3-5,8-9,12-13,16H,6-7,10-11H2,1-2H3,(H,26,27)/q+1/t13-,16-,22-/m0/s1
InChIKeyOUFWYURWXNWWAK-ODIUBACGSA-N
XLogP3.74
TPSA71.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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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
3-[6-[(3R)-3-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole
CID 78324278
5-(1-methylcyclopropyl)oxy-3-[6-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole
CID 165137321
(3S,4S)-4-methoxy-1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-ol
CID 90398251
3-[6-(3-iodopyrrolidin-1-yl)pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole
CID 165138096
[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]morpholin-2-yl]methanol
CID 123483257
5-(1-methylcyclopropyl)oxy-3-[6-[3-(1-methylpyrazol-4-yl)azetidin-1-yl]pyrimidin-4-yl]-1H-indazole
CID 78320512
3-[6-[3-[(4-fluoropiperidin-4-yl)methoxy]azetidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole
CID 165136830
ethane;5-(1-methylcyclopropyl)oxy-3-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-indazole;molecular hydrogen;hydrofluoride
CID 144694928
2-methyl-7-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-1-one
CID 90398437
(2S,6R)-2-ethenyl-6-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]morpholine
CID 144694912
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#[N+][C@]12CN(c3cc(-c4n[nH]c5ccc(OC6(C)CC6)cc45)ncn3)C[C@H]1[C@@H]2C.
What is the InChIKey of 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?
The InChIKey is OUFWYURWXNWWAK-ODIUBACGSA-N. The full InChI is InChI=1S/C22H23N6O/c1-13-16-10-28(11-22(13,16)23-3)19-9-18(24-12-25-19)20-15-8-14(29-21(2)6-7-21)4-5-17(15)26-27-20/h3-5,8-9,12-13,16H,6-7,10-11H2,1-2H3,(H,26,27)/q+1/t13-,16-,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 387.47 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165137846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).