tert-butyl N-[(3R,5R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamate

C22H30N8O2 — CID 50909917

IUPACtert-butyl N-[(3R,5R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamate
SMILESC[C@@H]1C[C@@H](NC(=O)OC(C)(C)C)CN(c2cc(-c3ccc4c(N)n[nH]c4c3)nc(N)n2)C1
InChIInChI=1S/C22H30N8O2/c1-12-7-14(25-21(31)32-22(2,3)4)11-30(10-12)18-9-16(26-20(24)27-18)13-5-6-15-17(8-13)28-29-19(15)23/h5-6,8-9,12,14H,7,10-11H2,1-4H3,(H,25,31)(H3,23,28,29)(H2,24,26,27)/t12-,14-/m1/s1
InChIKeyYEIVLMDWYXFKHN-TZMCWYRMSA-N
MW438.54 g/mol
LogP2.92
Rot. Bonds3

About tert-butyl N-[(3R,5R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamate

tert-butyl N-[(3R,5R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamate (PubChem CID 50909917) has the molecular formula C22H30N8O2 and a molecular weight of 438.54 g/mol. Its IUPAC name is tert-butyl N-[(3R,5R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,5R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamate
PubChem CID50909917
Molecular FormulaC22H30N8O2
Molecular Weight438.54 g/mol
Exact Mass438.25
IUPAC Nametert-butyl N-[(3R,5R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamate
SMILESC[C@@H]1C[C@@H](NC(=O)OC(C)(C)C)CN(c2cc(-c3ccc4c(N)n[nH]c4c3)nc(N)n2)C1
InChIInChI=1S/C22H30N8O2/c1-12-7-14(25-21(31)32-22(2,3)4)11-30(10-12)18-9-16(26-20(24)27-18)13-5-6-15-17(8-13)28-29-19(15)23/h5-6,8-9,12,14H,7,10-11H2,1-4H3,(H,25,31)(H3,23,28,29)(H2,24,26,27)/t12-,14-/m1/s1
InChIKeyYEIVLMDWYXFKHN-TZMCWYRMSA-N
XLogP2.92
TPSA148.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,5R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,5R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamate (CID 50909917) is tert-butyl N-[(3R,5R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,5R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,5R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamate is C[C@@H]1C[C@@H](NC(=O)OC(C)(C)C)CN(c2cc(-c3ccc4c(N)n[nH]c4c3)nc(N)n2)C1.
What is the InChIKey of tert-butyl N-[(3R,5R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamate?
The InChIKey is YEIVLMDWYXFKHN-TZMCWYRMSA-N. The full InChI is InChI=1S/C22H30N8O2/c1-12-7-14(25-21(31)32-22(2,3)4)11-30(10-12)18-9-16(26-20(24)27-18)13-5-6-15-17(8-13)28-29-19(15)23/h5-6,8-9,12,14H,7,10-11H2,1-4H3,(H,25,31)(H3,23,28,29)(H2,24,26,27)/t12-,14-/m1/s1.
What are the key properties of tert-butyl N-[(3R,5R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamate?
tert-butyl N-[(3R,5R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamate has a molecular weight of 438.54 g/mol, XLogP of 2.92, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,5R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamate is sourced from PubChem (CID 50909917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).