[(3R,5R)-1-[2-amino-6-(3-amino-4-fluoro-1H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]methyl-tert-butylcarbamic acid

C23H31FN8O2 — CID 66990765

IUPAC[(3R,5R)-1-[2-amino-6-(3-amino-4-fluoro-1H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]methyl-tert-butylcarbamic acid
SMILESC[C@@H]1C[C@@H](CN(C(=O)O)C(C)(C)C)CN(c2cc(-c3cc(F)c4c(N)n[nH]c4c3)nc(N)n2)C1
InChIInChI=1S/C23H31FN8O2/c1-12-5-13(11-32(22(33)34)23(2,3)4)10-31(9-12)18-8-16(27-21(26)28-18)14-6-15(24)19-17(7-14)29-30-20(19)25/h6-8,12-13H,5,9-11H2,1-4H3,(H,33,34)(H3,25,29,30)(H2,26,27,28)/t12-,13-/m1/s1
InChIKeyKBMNDHDAUCBYBD-CHWSQXEVSA-N
MW470.55 g/mol
LogP3.56
Rot. Bonds4

About [(3R,5R)-1-[2-amino-6-(3-amino-4-fluoro-1H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]methyl-tert-butylcarbamic acid

[(3R,5R)-1-[2-amino-6-(3-amino-4-fluoro-1H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]methyl-tert-butylcarbamic acid (PubChem CID 66990765) has the molecular formula C23H31FN8O2 and a molecular weight of 470.55 g/mol. Its IUPAC name is [(3R,5R)-1-[2-amino-6-(3-amino-4-fluoro-1H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]methyl-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(3R,5R)-1-[2-amino-6-(3-amino-4-fluoro-1H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]methyl-tert-butylcarbamic acid
PubChem CID66990765
Molecular FormulaC23H31FN8O2
Molecular Weight470.55 g/mol
Exact Mass470.26
IUPAC Name[(3R,5R)-1-[2-amino-6-(3-amino-4-fluoro-1H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]methyl-tert-butylcarbamic acid
SMILESC[C@@H]1C[C@@H](CN(C(=O)O)C(C)(C)C)CN(c2cc(-c3cc(F)c4c(N)n[nH]c4c3)nc(N)n2)C1
InChIInChI=1S/C23H31FN8O2/c1-12-5-13(11-32(22(33)34)23(2,3)4)10-31(9-12)18-8-16(27-21(26)28-18)14-6-15(24)19-17(7-14)29-30-20(19)25/h6-8,12-13H,5,9-11H2,1-4H3,(H,33,34)(H3,25,29,30)(H2,26,27,28)/t12-,13-/m1/s1
InChIKeyKBMNDHDAUCBYBD-CHWSQXEVSA-N
XLogP3.56
TPSA150.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-1-[2-amino-6-(3-amino-4-fluoro-1H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]methyl-tert-butylcarbamic acid?
The IUPAC name of [(3R,5R)-1-[2-amino-6-(3-amino-4-fluoro-1H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]methyl-tert-butylcarbamic acid (CID 66990765) is [(3R,5R)-1-[2-amino-6-(3-amino-4-fluoro-1H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]methyl-tert-butylcarbamic acid.
What is the SMILES notation for [(3R,5R)-1-[2-amino-6-(3-amino-4-fluoro-1H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]methyl-tert-butylcarbamic acid?
The canonical SMILES for [(3R,5R)-1-[2-amino-6-(3-amino-4-fluoro-1H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]methyl-tert-butylcarbamic acid is C[C@@H]1C[C@@H](CN(C(=O)O)C(C)(C)C)CN(c2cc(-c3cc(F)c4c(N)n[nH]c4c3)nc(N)n2)C1.
What is the InChIKey of [(3R,5R)-1-[2-amino-6-(3-amino-4-fluoro-1H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]methyl-tert-butylcarbamic acid?
The InChIKey is KBMNDHDAUCBYBD-CHWSQXEVSA-N. The full InChI is InChI=1S/C23H31FN8O2/c1-12-5-13(11-32(22(33)34)23(2,3)4)10-31(9-12)18-8-16(27-21(26)28-18)14-6-15(24)19-17(7-14)29-30-20(19)25/h6-8,12-13H,5,9-11H2,1-4H3,(H,33,34)(H3,25,29,30)(H2,26,27,28)/t12-,13-/m1/s1.
What are the key properties of [(3R,5R)-1-[2-amino-6-(3-amino-4-fluoro-1H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]methyl-tert-butylcarbamic acid?
[(3R,5R)-1-[2-amino-6-(3-amino-4-fluoro-1H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]methyl-tert-butylcarbamic acid has a molecular weight of 470.55 g/mol, XLogP of 3.56, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-1-[2-amino-6-(3-amino-4-fluoro-1H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]methyl-tert-butylcarbamic acid is sourced from PubChem (CID 66990765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).