[1-[(3R,5R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]-2,2-dimethylpropyl]carbamic acid

C23H32N8O2 — CID 66991615

IUPAC[1-[(3R,5R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]-2,2-dimethylpropyl]carbamic acid
SMILESC[C@@H]1C[C@@H](C(NC(=O)O)C(C)(C)C)CN(c2cc(-c3ccc4c(N)n[nH]c4c3)nc(N)n2)C1
InChIInChI=1S/C23H32N8O2/c1-12-7-14(19(23(2,3)4)28-22(32)33)11-31(10-12)18-9-16(26-21(25)27-18)13-5-6-15-17(8-13)29-30-20(15)24/h5-6,8-9,12,14,19,28H,7,10-11H2,1-4H3,(H,32,33)(H3,24,29,30)(H2,25,26,27)/t12-,14-,19?/m1/s1
InChIKeyVPYHBVPVNGBVGN-HNZAJYPGSA-N
MW452.56 g/mol
LogP3.33
Rot. Bonds4

About [1-[(3R,5R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]-2,2-dimethylpropyl]carbamic acid

[1-[(3R,5R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]-2,2-dimethylpropyl]carbamic acid (PubChem CID 66991615) has the molecular formula C23H32N8O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is [1-[(3R,5R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]-2,2-dimethylpropyl]carbamic acid.

Molecular Properties

Compound Name[1-[(3R,5R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]-2,2-dimethylpropyl]carbamic acid
PubChem CID66991615
Molecular FormulaC23H32N8O2
Molecular Weight452.56 g/mol
Exact Mass452.26
IUPAC Name[1-[(3R,5R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]-2,2-dimethylpropyl]carbamic acid
SMILESC[C@@H]1C[C@@H](C(NC(=O)O)C(C)(C)C)CN(c2cc(-c3ccc4c(N)n[nH]c4c3)nc(N)n2)C1
InChIInChI=1S/C23H32N8O2/c1-12-7-14(19(23(2,3)4)28-22(32)33)11-31(10-12)18-9-16(26-21(25)27-18)13-5-6-15-17(8-13)29-30-20(15)24/h5-6,8-9,12,14,19,28H,7,10-11H2,1-4H3,(H,32,33)(H3,24,29,30)(H2,25,26,27)/t12-,14-,19?/m1/s1
InChIKeyVPYHBVPVNGBVGN-HNZAJYPGSA-N
XLogP3.33
TPSA159.07 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[(3R,5R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]-2,2-dimethylpropyl]carbamic acid?
The IUPAC name of [1-[(3R,5R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]-2,2-dimethylpropyl]carbamic acid (CID 66991615) is [1-[(3R,5R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]-2,2-dimethylpropyl]carbamic acid.
What is the SMILES notation for [1-[(3R,5R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]-2,2-dimethylpropyl]carbamic acid?
The canonical SMILES for [1-[(3R,5R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]-2,2-dimethylpropyl]carbamic acid is C[C@@H]1C[C@@H](C(NC(=O)O)C(C)(C)C)CN(c2cc(-c3ccc4c(N)n[nH]c4c3)nc(N)n2)C1.
What is the InChIKey of [1-[(3R,5R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]-2,2-dimethylpropyl]carbamic acid?
The InChIKey is VPYHBVPVNGBVGN-HNZAJYPGSA-N. The full InChI is InChI=1S/C23H32N8O2/c1-12-7-14(19(23(2,3)4)28-22(32)33)11-31(10-12)18-9-16(26-21(25)27-18)13-5-6-15-17(8-13)29-30-20(15)24/h5-6,8-9,12,14,19,28H,7,10-11H2,1-4H3,(H,32,33)(H3,24,29,30)(H2,25,26,27)/t12-,14-,19?/m1/s1.
What are the key properties of [1-[(3R,5R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]-2,2-dimethylpropyl]carbamic acid?
[1-[(3R,5R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]-2,2-dimethylpropyl]carbamic acid has a molecular weight of 452.56 g/mol, XLogP of 3.33, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3R,5R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]-2,2-dimethylpropyl]carbamic acid is sourced from PubChem (CID 66991615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).