(2S,3S,4S)-2-methyl-1-[6-(5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]pyrrolidine-3,4-diol

C19H31N5O3 — CID 134822752

IUPAC(2S,3S,4S)-2-methyl-1-[6-(5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]pyrrolidine-3,4-diol
SMILESCC(C)OC1CCC2NNC(c3cc(N4C[C@H](O)[C@@H](O)[C@@H]4C)ncn3)C2C1
InChIInChI=1S/C19H31N5O3/c1-10(2)27-12-4-5-14-13(6-12)18(23-22-14)15-7-17(21-9-20-15)24-8-16(25)19(26)11(24)3/h7,9-14,16,18-19,22-23,25-26H,4-6,8H2,1-3H3/t11-,12?,13?,14?,16-,18?,19-/m0/s1
InChIKeyZHMWMZOGJJQYQI-AZBPPACYSA-N
MW377.49 g/mol
LogP0.52
Rot. Bonds4

About (2S,3S,4S)-2-methyl-1-[6-(5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]pyrrolidine-3,4-diol

(2S,3S,4S)-2-methyl-1-[6-(5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]pyrrolidine-3,4-diol (PubChem CID 134822752) has the molecular formula C19H31N5O3 and a molecular weight of 377.49 g/mol. Its IUPAC name is (2S,3S,4S)-2-methyl-1-[6-(5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4S)-2-methyl-1-[6-(5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]pyrrolidine-3,4-diol
PubChem CID134822752
Molecular FormulaC19H31N5O3
Molecular Weight377.49 g/mol
Exact Mass377.24
IUPAC Name(2S,3S,4S)-2-methyl-1-[6-(5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]pyrrolidine-3,4-diol
SMILESCC(C)OC1CCC2NNC(c3cc(N4C[C@H](O)[C@@H](O)[C@@H]4C)ncn3)C2C1
InChIInChI=1S/C19H31N5O3/c1-10(2)27-12-4-5-14-13(6-12)18(23-22-14)15-7-17(21-9-20-15)24-8-16(25)19(26)11(24)3/h7,9-14,16,18-19,22-23,25-26H,4-6,8H2,1-3H3/t11-,12?,13?,14?,16-,18?,19-/m0/s1
InChIKeyZHMWMZOGJJQYQI-AZBPPACYSA-N
XLogP0.52
TPSA102.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S,3S,4S)-2-methyl-1-[6-(5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]pyrrolidine-3,4-diol with MolForge

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Related Compounds

(2S,3S,4S)-2-methyl-1-[6-[5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol
CID 131709834
3-(6-piperazin-1-ylpyrimidin-4-yl)-5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 134822731
(3R)-1-[6-(5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]pyrrolidin-3-amine
CID 134822753
1-[6-(5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]piperidine-4-carbonitrile
CID 134822868
1-methyl-4-[6-(5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]piperazin-2-one
CID 134822724
3-[6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 129012646
(2R)-4-[6-(5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]-2-methylmorpholine
CID 134822793
5-[(2S)-1-methoxypropan-2-yl]oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 134822825
5-(1-methylcyclopropyl)oxy-3-[6-(3-methylsulfonylazetidin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 131709633
(2S,6R)-4-[6-[5-(6-methoxypyrazin-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine
CID 134823007
(2R)-4-[6-[5-(3-ethyloxetan-3-yl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2-methylmorpholine
CID 131709814
5-(1-methylcyclopropyl)oxy-3-[6-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 131709767

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-2-methyl-1-[6-(5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]pyrrolidine-3,4-diol?
The IUPAC name of (2S,3S,4S)-2-methyl-1-[6-(5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]pyrrolidine-3,4-diol (CID 134822752) is (2S,3S,4S)-2-methyl-1-[6-(5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]pyrrolidine-3,4-diol.
What is the SMILES notation for (2S,3S,4S)-2-methyl-1-[6-(5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]pyrrolidine-3,4-diol?
The canonical SMILES for (2S,3S,4S)-2-methyl-1-[6-(5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]pyrrolidine-3,4-diol is CC(C)OC1CCC2NNC(c3cc(N4C[C@H](O)[C@@H](O)[C@@H]4C)ncn3)C2C1.
What is the InChIKey of (2S,3S,4S)-2-methyl-1-[6-(5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]pyrrolidine-3,4-diol?
The InChIKey is ZHMWMZOGJJQYQI-AZBPPACYSA-N. The full InChI is InChI=1S/C19H31N5O3/c1-10(2)27-12-4-5-14-13(6-12)18(23-22-14)15-7-17(21-9-20-15)24-8-16(25)19(26)11(24)3/h7,9-14,16,18-19,22-23,25-26H,4-6,8H2,1-3H3/t11-,12?,13?,14?,16-,18?,19-/m0/s1.
What are the key properties of (2S,3S,4S)-2-methyl-1-[6-(5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]pyrrolidine-3,4-diol?
(2S,3S,4S)-2-methyl-1-[6-(5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]pyrrolidine-3,4-diol has a molecular weight of 377.49 g/mol, XLogP of 0.52, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-2-methyl-1-[6-(5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]pyrrolidine-3,4-diol is sourced from PubChem (CID 134822752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).