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

C21H28N8O2 — CID 51354330

IUPACtert-butyl N-[(3S)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(c2cc(-c3ccc4c(N)n[nH]c4c3)nc(N)n2)C1
InChIInChI=1S/C21H28N8O2/c1-21(2,3)31-20(30)24-13-5-4-8-29(11-13)17-10-15(25-19(23)26-17)12-6-7-14-16(9-12)27-28-18(14)22/h6-7,9-10,13H,4-5,8,11H2,1-3H3,(H,24,30)(H3,22,27,28)(H2,23,25,26)/t13-/m0/s1
InChIKeyHVNQYDHDQBJAAH-ZDUSSCGKSA-N
MW424.51 g/mol
LogP2.68
Rot. Bonds3

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

tert-butyl N-[(3S)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]piperidin-3-yl]carbamate (PubChem CID 51354330) has the molecular formula C21H28N8O2 and a molecular weight of 424.51 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]piperidin-3-yl]carbamate
PubChem CID51354330
Molecular FormulaC21H28N8O2
Molecular Weight424.51 g/mol
Exact Mass424.23
IUPAC Nametert-butyl N-[(3S)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(c2cc(-c3ccc4c(N)n[nH]c4c3)nc(N)n2)C1
InChIInChI=1S/C21H28N8O2/c1-21(2,3)31-20(30)24-13-5-4-8-29(11-13)17-10-15(25-19(23)26-17)12-6-7-14-16(9-12)27-28-18(14)22/h6-7,9-10,13H,4-5,8,11H2,1-3H3,(H,24,30)(H3,22,27,28)(H2,23,25,26)/t13-/m0/s1
InChIKeyHVNQYDHDQBJAAH-ZDUSSCGKSA-N
XLogP2.68
TPSA148.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]piperidin-3-yl]carbamate (CID 51354330) is tert-butyl N-[(3S)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCN(c2cc(-c3ccc4c(N)n[nH]c4c3)nc(N)n2)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]piperidin-3-yl]carbamate?
The InChIKey is HVNQYDHDQBJAAH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H28N8O2/c1-21(2,3)31-20(30)24-13-5-4-8-29(11-13)17-10-15(25-19(23)26-17)12-6-7-14-16(9-12)27-28-18(14)22/h6-7,9-10,13H,4-5,8,11H2,1-3H3,(H,24,30)(H3,22,27,28)(H2,23,25,26)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]piperidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]piperidin-3-yl]carbamate has a molecular weight of 424.51 g/mol, XLogP of 2.68, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 51354330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).