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

C23H32N8O2 — CID 66991616

IUPAC[(3R,5R)-1-[2-amino-6-(3-amino-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(-c3ccc4c(N)n[nH]c4c3)nc(N)n2)C1
InChIInChI=1S/C23H32N8O2/c1-13-7-14(12-31(22(32)33)23(2,3)4)11-30(10-13)19-9-17(26-21(25)27-19)15-5-6-16-18(8-15)28-29-20(16)24/h5-6,8-9,13-14H,7,10-12H2,1-4H3,(H,32,33)(H3,24,28,29)(H2,25,26,27)/t13-,14-/m1/s1
InChIKeyLZANFDWYVARAHC-ZIAGYGMSSA-N
MW452.56 g/mol
LogP3.43
Rot. Bonds4

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

[(3R,5R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]methyl-tert-butylcarbamic acid (PubChem CID 66991616) has the molecular formula C23H32N8O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is [(3R,5R)-1-[2-amino-6-(3-amino-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-1H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]methyl-tert-butylcarbamic acid
PubChem CID66991616
Molecular FormulaC23H32N8O2
Molecular Weight452.56 g/mol
Exact Mass452.26
IUPAC Name[(3R,5R)-1-[2-amino-6-(3-amino-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(-c3ccc4c(N)n[nH]c4c3)nc(N)n2)C1
InChIInChI=1S/C23H32N8O2/c1-13-7-14(12-31(22(32)33)23(2,3)4)11-30(10-13)19-9-17(26-21(25)27-19)15-5-6-16-18(8-15)28-29-20(16)24/h5-6,8-9,13-14H,7,10-12H2,1-4H3,(H,32,33)(H3,24,28,29)(H2,25,26,27)/t13-,14-/m1/s1
InChIKeyLZANFDWYVARAHC-ZIAGYGMSSA-N
XLogP3.43
TPSA150.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.43
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-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-1H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]methyl-tert-butylcarbamic acid (CID 66991616) is [(3R,5R)-1-[2-amino-6-(3-amino-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-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-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(-c3ccc4c(N)n[nH]c4c3)nc(N)n2)C1.
What is the InChIKey of [(3R,5R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]methyl-tert-butylcarbamic acid?
The InChIKey is LZANFDWYVARAHC-ZIAGYGMSSA-N. The full InChI is InChI=1S/C23H32N8O2/c1-13-7-14(12-31(22(32)33)23(2,3)4)11-30(10-13)19-9-17(26-21(25)27-19)15-5-6-16-18(8-15)28-29-20(16)24/h5-6,8-9,13-14H,7,10-12H2,1-4H3,(H,32,33)(H3,24,28,29)(H2,25,26,27)/t13-,14-/m1/s1.
What are the key properties of [(3R,5R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]methyl-tert-butylcarbamic acid?
[(3R,5R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]methyl-tert-butylcarbamic acid has a molecular weight of 452.56 g/mol, XLogP of 3.43, 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-1H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]methyl-tert-butylcarbamic acid is sourced from PubChem (CID 66991616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).