(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

C18H30N6O — CID 134822753

IUPAC(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
SMILESCC(C)OC1CCC2NNC(c3cc(N4CC[C@@H](N)C4)ncn3)C2C1
InChIInChI=1S/C18H30N6O/c1-11(2)25-13-3-4-15-14(7-13)18(23-22-15)16-8-17(21-10-20-16)24-6-5-12(19)9-24/h8,10-15,18,22-23H,3-7,9,19H2,1-2H3/t12-,13?,14?,15?,18?/m1/s1
InChIKeyUPLHQHNXBTZCGR-QLFDAEIZSA-N
MW346.48 g/mol
LogP1.13
Rot. Bonds4

About (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

(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 (PubChem CID 134822753) has the molecular formula C18H30N6O and a molecular weight of 346.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134822753
Molecular FormulaC18H30N6O
Molecular Weight346.48 g/mol
Exact Mass346.25
IUPAC Name(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
SMILESCC(C)OC1CCC2NNC(c3cc(N4CC[C@@H](N)C4)ncn3)C2C1
InChIInChI=1S/C18H30N6O/c1-11(2)25-13-3-4-15-14(7-13)18(23-22-15)16-8-17(21-10-20-16)24-6-5-12(19)9-24/h8,10-15,18,22-23H,3-7,9,19H2,1-2H3/t12-,13?,14?,15?,18?/m1/s1
InChIKeyUPLHQHNXBTZCGR-QLFDAEIZSA-N
XLogP1.13
TPSA88.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

3-(6-piperazin-1-ylpyrimidin-4-yl)-5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 134822731
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
(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
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
(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
4-[6-(6-fluoro-5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]-2-(methoxymethyl)morpholine
CID 134822943
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
(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
3-[6-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 134822714

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)OC1CCC2NNC(c3cc(N4CC[C@@H](N)C4)ncn3)C2C1.
What is the InChIKey of (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?
The InChIKey is UPLHQHNXBTZCGR-QLFDAEIZSA-N. The full InChI is InChI=1S/C18H30N6O/c1-11(2)25-13-3-4-15-14(7-13)18(23-22-15)16-8-17(21-10-20-16)24-6-5-12(19)9-24/h8,10-15,18,22-23H,3-7,9,19H2,1-2H3/t12-,13?,14?,15?,18?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 346.48 g/mol, XLogP of 1.13, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134822753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).