tert-butyl N-[(3R)-1-[6-(3-amino-4-methoxy-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate

C23H32N8O3 — CID 58504563

IUPACtert-butyl N-[(3R)-1-[6-(3-amino-4-methoxy-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate
SMILESCNc1nc(-c2cc(OC)c3c(N)n[nH]c3c2)cc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C23H32N8O3/c1-23(2,3)34-22(32)26-14-7-6-8-31(12-14)18-11-15(27-21(25-4)28-18)13-9-16-19(17(10-13)33-5)20(24)30-29-16/h9-11,14H,6-8,12H2,1-5H3,(H,26,32)(H3,24,29,30)(H,25,27,28)/t14-/m1/s1
InChIKeyWAFJPWCBVXBUCV-CQSZACIVSA-N
MW468.56 g/mol
LogP3.15
Rot. Bonds5

About tert-butyl N-[(3R)-1-[6-(3-amino-4-methoxy-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[6-(3-amino-4-methoxy-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate (PubChem CID 58504563) has the molecular formula C23H32N8O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[6-(3-amino-4-methoxy-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[6-(3-amino-4-methoxy-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate
PubChem CID58504563
Molecular FormulaC23H32N8O3
Molecular Weight468.56 g/mol
Exact Mass468.26
IUPAC Nametert-butyl N-[(3R)-1-[6-(3-amino-4-methoxy-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate
SMILESCNc1nc(-c2cc(OC)c3c(N)n[nH]c3c2)cc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C23H32N8O3/c1-23(2,3)34-22(32)26-14-7-6-8-31(12-14)18-11-15(27-21(25-4)28-18)13-9-16-19(17(10-13)33-5)20(24)30-29-16/h9-11,14H,6-8,12H2,1-5H3,(H,26,32)(H3,24,29,30)(H,25,27,28)/t14-/m1/s1
InChIKeyWAFJPWCBVXBUCV-CQSZACIVSA-N
XLogP3.15
TPSA143.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl N-[(3R)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 58504568
tert-butyl N-[(3R)-1-[5-(dimethoxymethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate
CID 58853857
tert-butyl N-[1-(2-amino-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]carbamate
CID 137310018
tert-butyl N-[1-(6-tert-butylpyrimidin-4-yl)piperidin-3-yl]carbamate
CID 126849999
tert-butyl N-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 86331531
tert-butyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 76806940
tert-butyl N-[(3R,5R)-1-[6-(4-amino-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamate
CID 89065965
tert-butyl N-[1-(4-amino-2-pyridinyl)piperidin-3-yl]carbamate
CID 91811841
[(3R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]piperidin-3-yl]carbamic acid
CID 68519358
tert-butyl N-[(3R,5R)-1-[6-(4-cyano-3,5-difluorophenyl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamate
CID 58504446
tert-butyl N-[1-(6-methyl-2-pyridinyl)piperidin-3-yl]carbamate
CID 133482310
2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-4-carboxylic acid
CID 95735597

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[6-(3-amino-4-methoxy-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[6-(3-amino-4-methoxy-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate (CID 58504563) is tert-butyl N-[(3R)-1-[6-(3-amino-4-methoxy-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[6-(3-amino-4-methoxy-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[6-(3-amino-4-methoxy-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate is CNc1nc(-c2cc(OC)c3c(N)n[nH]c3c2)cc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of tert-butyl N-[(3R)-1-[6-(3-amino-4-methoxy-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate?
The InChIKey is WAFJPWCBVXBUCV-CQSZACIVSA-N. The full InChI is InChI=1S/C23H32N8O3/c1-23(2,3)34-22(32)26-14-7-6-8-31(12-14)18-11-15(27-21(25-4)28-18)13-9-16-19(17(10-13)33-5)20(24)30-29-16/h9-11,14H,6-8,12H2,1-5H3,(H,26,32)(H3,24,29,30)(H,25,27,28)/t14-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[6-(3-amino-4-methoxy-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[6-(3-amino-4-methoxy-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate has a molecular weight of 468.56 g/mol, XLogP of 3.15, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[6-(3-amino-4-methoxy-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 58504563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).