[4-methyl-1-[3-(5-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine

C22H29N7O2S — CID 142484397

IUPAC[4-methyl-1-[3-(5-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine
SMILESCC1(CN)CCN(c2cnc3c(N4CCCc5c4cccc5S(C)(=O)=O)n[nH]c3n2)CC1
InChIInChI=1S/C22H29N7O2S/c1-22(14-23)8-11-28(12-9-22)18-13-24-19-20(25-18)26-27-21(19)29-10-4-5-15-16(29)6-3-7-17(15)32(2,30)31/h3,6-7,13H,4-5,8-12,14,23H2,1-2H3,(H,25,26,27)
InChIKeyBRFCBKQZIQYISQ-UHFFFAOYSA-N
MW455.59 g/mol
LogP2.41
Rot. Bonds4

About [4-methyl-1-[3-(5-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine

[4-methyl-1-[3-(5-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine (PubChem CID 142484397) has the molecular formula C22H29N7O2S and a molecular weight of 455.59 g/mol. Its IUPAC name is [4-methyl-1-[3-(5-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine.

Molecular Properties

Compound Name[4-methyl-1-[3-(5-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine
PubChem CID142484397
Molecular FormulaC22H29N7O2S
Molecular Weight455.59 g/mol
Exact Mass455.21
IUPAC Name[4-methyl-1-[3-(5-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine
SMILESCC1(CN)CCN(c2cnc3c(N4CCCc5c4cccc5S(C)(=O)=O)n[nH]c3n2)CC1
InChIInChI=1S/C22H29N7O2S/c1-22(14-23)8-11-28(12-9-22)18-13-24-19-20(25-18)26-27-21(19)29-10-4-5-15-16(29)6-3-7-17(15)32(2,30)31/h3,6-7,13H,4-5,8-12,14,23H2,1-2H3,(H,25,26,27)
InChIKeyBRFCBKQZIQYISQ-UHFFFAOYSA-N
XLogP2.41
TPSA121.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.59
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-methyl-1-[3-(5-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine with MolForge

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Related Compounds

1-[6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-5-sulfonyl fluoride
CID 139527561
[1-[3-(5-cyclopropyl-3,4-dihydro-2H-quinolin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine
CID 142484325
[4-methyl-1-[3-[5-(1,3-thiazol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine
CID 146424365
[1-[3-(6-isocyano-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine
CID 167366376
[4-methyl-1-[3-(4-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine
CID 167845097
N-[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-5-yl]methanesulfonamide
CID 135388909
4-methyl-1-[3-[5-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-amine
CID 134474233
(3S,4S)-3-methyl-8-[3-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 167366391
(3S,4S)-3-methyl-8-[3-[5-(1,2,4-oxadiazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 135388882
(3S,4S)-8-[3-(6-cyclohexa-1,5-dien-1-yl-5-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 167366233
(3S)-7-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-azaspiro[3.5]nonan-3-amine
CID 135388147
(3R)-7-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-7-azaspiro[3.5]nonan-3-amine
CID 135388355

Frequently Asked Questions

What is the IUPAC name of [4-methyl-1-[3-(5-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine?
The IUPAC name of [4-methyl-1-[3-(5-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine (CID 142484397) is [4-methyl-1-[3-(5-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine.
What is the SMILES notation for [4-methyl-1-[3-(5-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine?
The canonical SMILES for [4-methyl-1-[3-(5-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine is CC1(CN)CCN(c2cnc3c(N4CCCc5c4cccc5S(C)(=O)=O)n[nH]c3n2)CC1.
What is the InChIKey of [4-methyl-1-[3-(5-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine?
The InChIKey is BRFCBKQZIQYISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O2S/c1-22(14-23)8-11-28(12-9-22)18-13-24-19-20(25-18)26-27-21(19)29-10-4-5-15-16(29)6-3-7-17(15)32(2,30)31/h3,6-7,13H,4-5,8-12,14,23H2,1-2H3,(H,25,26,27).
What are the key properties of [4-methyl-1-[3-(5-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine?
[4-methyl-1-[3-(5-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine has a molecular weight of 455.59 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-1-[3-(5-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine is sourced from PubChem (CID 142484397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).