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

C24H34N8O2 — CID 54581311

IUPACtert-butyl N-[(3R,5R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]-N-methylcarbamate
SMILESCNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@H](C)C[C@@H](N(C)C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C24H34N8O2/c1-14-9-16(31(6)23(33)34-24(2,3)4)13-32(12-14)20-11-18(27-22(26-5)28-20)15-7-8-17-19(10-15)29-30-21(17)25/h7-8,10-11,14,16H,9,12-13H2,1-6H3,(H3,25,29,30)(H,26,27,28)/t14-,16-/m1/s1
InChIKeyFGVBXWYMYMNXGE-GDBMZVCRSA-N
MW466.59 g/mol
LogP3.73
Rot. Bonds4

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

tert-butyl N-[(3R,5R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]-N-methylcarbamate (PubChem CID 54581311) has the molecular formula C24H34N8O2 and a molecular weight of 466.59 g/mol. Its IUPAC name is tert-butyl N-[(3R,5R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,5R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]-N-methylcarbamate
PubChem CID54581311
Molecular FormulaC24H34N8O2
Molecular Weight466.59 g/mol
Exact Mass466.28
IUPAC Nametert-butyl N-[(3R,5R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]-N-methylcarbamate
SMILESCNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@H](C)C[C@@H](N(C)C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C24H34N8O2/c1-14-9-16(31(6)23(33)34-24(2,3)4)13-32(12-14)20-11-18(27-22(26-5)28-20)15-7-8-17-19(10-15)29-30-21(17)25/h7-8,10-11,14,16H,9,12-13H2,1-6H3,(H3,25,29,30)(H,26,27,28)/t14-,16-/m1/s1
InChIKeyFGVBXWYMYMNXGE-GDBMZVCRSA-N
XLogP3.73
TPSA125.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,5R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3R,5R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]-N-methylcarbamate (CID 54581311) is tert-butyl N-[(3R,5R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3R,5R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3R,5R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]-N-methylcarbamate is CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@H](C)C[C@@H](N(C)C(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of tert-butyl N-[(3R,5R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]-N-methylcarbamate?
The InChIKey is FGVBXWYMYMNXGE-GDBMZVCRSA-N. The full InChI is InChI=1S/C24H34N8O2/c1-14-9-16(31(6)23(33)34-24(2,3)4)13-32(12-14)20-11-18(27-22(26-5)28-20)15-7-8-17-19(10-15)29-30-21(17)25/h7-8,10-11,14,16H,9,12-13H2,1-6H3,(H3,25,29,30)(H,26,27,28)/t14-,16-/m1/s1.
What are the key properties of tert-butyl N-[(3R,5R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]-N-methylcarbamate?
tert-butyl N-[(3R,5R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]-N-methylcarbamate has a molecular weight of 466.59 g/mol, XLogP of 3.73, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,5R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 54581311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).