tert-butyl N-[1-[3-[(2-amino-4-pyridinyl)-methylamino]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate

C22H31N9O2 — CID 142485031

IUPACtert-butyl N-[1-[3-[(2-amino-4-pyridinyl)-methylamino]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
SMILESCN(c1ccnc(N)c1)c1n[nH]c2nc(N3CCC(C)(NC(=O)OC(C)(C)C)CC3)cnc12
InChIInChI=1S/C22H31N9O2/c1-21(2,3)33-20(32)27-22(4)7-10-31(11-8-22)16-13-25-17-18(26-16)28-29-19(17)30(5)14-6-9-24-15(23)12-14/h6,9,12-13H,7-8,10-11H2,1-5H3,(H2,23,24)(H,27,32)(H,26,28,29)
InChIKeyLOWNVAARZLNAHO-UHFFFAOYSA-N
MW453.55 g/mol
LogP2.98
Rot. Bonds4

About tert-butyl N-[1-[3-[(2-amino-4-pyridinyl)-methylamino]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate

tert-butyl N-[1-[3-[(2-amino-4-pyridinyl)-methylamino]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate (PubChem CID 142485031) has the molecular formula C22H31N9O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[(2-amino-4-pyridinyl)-methylamino]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-[(2-amino-4-pyridinyl)-methylamino]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
PubChem CID142485031
Molecular FormulaC22H31N9O2
Molecular Weight453.55 g/mol
Exact Mass453.26
IUPAC Nametert-butyl N-[1-[3-[(2-amino-4-pyridinyl)-methylamino]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
SMILESCN(c1ccnc(N)c1)c1n[nH]c2nc(N3CCC(C)(NC(=O)OC(C)(C)C)CC3)cnc12
InChIInChI=1S/C22H31N9O2/c1-21(2,3)33-20(32)27-22(4)7-10-31(11-8-22)16-13-25-17-18(26-16)28-29-19(17)30(5)14-6-9-24-15(23)12-14/h6,9,12-13H,7-8,10-11H2,1-5H3,(H2,23,24)(H,27,32)(H,26,28,29)
InChIKeyLOWNVAARZLNAHO-UHFFFAOYSA-N
XLogP2.98
TPSA138.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl N-[1-(2-chloropyrimidin-4-yl)-4-methylpiperidin-4-yl]carbamate
CID 19694924
tert-butyl N-[1-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
CID 134473815
tert-butyl N-[1-(5-deuteriopyrazin-2-yl)-4-methylpiperidin-4-yl]carbamate
CID 175845552
tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-sulfanylidene-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
CID 135387910
1-[4-[3-amino-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carboxylic acid
CID 177224466
tert-butyl N-[1-(6-bromo-4-methyl-2-pyridinyl)-4-methylpiperidin-4-yl]carbamate
CID 175043302
tert-butyl N-[1-(4-amino-2-methoxyphenyl)-4-methylpiperidin-4-yl]carbamate
CID 142621565
tert-butyl N-[1-(3-iodo-5-methyl-4-oxo-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-yl]carbamate
CID 156525174
methyl 2-chloro-3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylbenzoate
CID 166465061
tert-butyl N-[1-[5-(6-methoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-methylpiperidin-4-yl]carbamate
CID 134434726
4-methyl-1-[3-[(2-methyl-4-pyridinyl)oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-amine
CID 134473834
tert-butyl N-[1-(5-bromo-[1,3]thiazolo[4,5-b]pyrazin-2-yl)-4-methylpiperidin-4-yl]carbamate
CID 155796581

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-[(2-amino-4-pyridinyl)-methylamino]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-[(2-amino-4-pyridinyl)-methylamino]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate (CID 142485031) is tert-butyl N-[1-[3-[(2-amino-4-pyridinyl)-methylamino]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-[(2-amino-4-pyridinyl)-methylamino]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-[(2-amino-4-pyridinyl)-methylamino]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate is CN(c1ccnc(N)c1)c1n[nH]c2nc(N3CCC(C)(NC(=O)OC(C)(C)C)CC3)cnc12.
What is the InChIKey of tert-butyl N-[1-[3-[(2-amino-4-pyridinyl)-methylamino]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate?
The InChIKey is LOWNVAARZLNAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N9O2/c1-21(2,3)33-20(32)27-22(4)7-10-31(11-8-22)16-13-25-17-18(26-16)28-29-19(17)30(5)14-6-9-24-15(23)12-14/h6,9,12-13H,7-8,10-11H2,1-5H3,(H2,23,24)(H,27,32)(H,26,28,29).
What are the key properties of tert-butyl N-[1-[3-[(2-amino-4-pyridinyl)-methylamino]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate?
tert-butyl N-[1-[3-[(2-amino-4-pyridinyl)-methylamino]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate has a molecular weight of 453.55 g/mol, XLogP of 2.98, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-[(2-amino-4-pyridinyl)-methylamino]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 142485031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).