3-[4-[[8-amino-6-[6-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]-1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazol-3-yl]-4-methyl-3-pyridinyl]-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one

C44H42N16O2 — CID 142447584

IUPAC3-[4-[[8-amino-6-[6-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]-1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazol-3-yl]-4-methyl-3-pyridinyl]-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one
SMILESCc1ccncc1-c1cc2cc(Nc3cn([C@H]4CCN(C)C4=O)nc3-c3cc(C)c(-c4cc5cc(Nc6cnn(C7CCN(C)C7=O)c6)ncc5c(N)n4)cn3)ncc2c(N)n1
InChIInChI=1S/C44H42N16O2/c1-23-5-8-47-17-28(23)32-12-26-15-39(50-20-31(26)41(45)54-32)53-35-22-60(37-7-10-58(4)44(37)62)56-40(35)34-11-24(2)29(18-48-34)33-13-25-14-38(49-19-30(25)42(46)55-33)52-27-16-51-59(21-27)36-6-9-57(3)43(36)61/h5,8,11-22,36-37H,6-7,9-10H2,1-4H3,(H2,45,54)(H2,46,55)(H,49,52)(H,50,53)/t36?,37-/m0/s1
InChIKeyYCBCSXPNCHRKKD-RWXFGYRSSA-N
MW826.93 g/mol
LogP5.83
Rot. Bonds9

About 3-[4-[[8-amino-6-[6-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]-1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazol-3-yl]-4-methyl-3-pyridinyl]-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one

3-[4-[[8-amino-6-[6-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]-1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazol-3-yl]-4-methyl-3-pyridinyl]-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one (PubChem CID 142447584) has the molecular formula C44H42N16O2 and a molecular weight of 826.93 g/mol. Its IUPAC name is 3-[4-[[8-amino-6-[6-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]-1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazol-3-yl]-4-methyl-3-pyridinyl]-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-[[8-amino-6-[6-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]-1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazol-3-yl]-4-methyl-3-pyridinyl]-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one
PubChem CID142447584
Molecular FormulaC44H42N16O2
Molecular Weight826.93 g/mol
Exact Mass826.37
IUPAC Name3-[4-[[8-amino-6-[6-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]-1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazol-3-yl]-4-methyl-3-pyridinyl]-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one
SMILESCc1ccncc1-c1cc2cc(Nc3cn([C@H]4CCN(C)C4=O)nc3-c3cc(C)c(-c4cc5cc(Nc6cnn(C7CCN(C)C7=O)c6)ncc5c(N)n4)cn3)ncc2c(N)n1
InChIInChI=1S/C44H42N16O2/c1-23-5-8-47-17-28(23)32-12-26-15-39(50-20-31(26)41(45)54-32)53-35-22-60(37-7-10-58(4)44(37)62)56-40(35)34-11-24(2)29(18-48-34)33-13-25-14-38(49-19-30(25)42(46)55-33)52-27-16-51-59(21-27)36-6-9-57(3)43(36)61/h5,8,11-22,36-37H,6-7,9-10H2,1-4H3,(H2,45,54)(H2,46,55)(H,49,52)(H,50,53)/t36?,37-/m0/s1
InChIKeyYCBCSXPNCHRKKD-RWXFGYRSSA-N
XLogP5.83
TPSA229.70 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.93
LogP ≤ 55.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze 3-[4-[[8-amino-6-[6-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]-1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazol-3-yl]-4-methyl-3-pyridinyl]-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[6-(2-methylpyrazol-3-yl)-3-pyridinyl]amino]-N-(5-pyridin-3-yl-2-pyridinyl)propanamide
CID 86303027
7-ethyl-5-methyl-8-(1-methylpyrazol-4-yl)-2-(5-pyridin-2-yl-1H-pyrazol-4-yl)-7H-pteridin-6-one
CID 58405634
1-[4-[4-[[8-Methyl-9-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone
CID 89708819
2-(4-methylpiperazin-1-yl)-N-[2-(1-methylpyrazol-4-yl)-1,6-naphthyridin-7-yl]pyridine-4-carboxamide
CID 138587995
2-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-N-[3-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]-1,7-naphthyridin-6-yl]pyridine-4-carboxamide
CID 138590697
1-[3-[4-[[8-Amino-6-(4-methyl-3-pyridyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]azetidin-1-yl]ethanone
CID 135344493
2-[4-[[8-amino-6-(4-methyl-3-pyridyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-N,N,2-trimethyl-propanamide
CID 135344645
(3S)-3-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpiperidin-2-one
CID 135344761
(3R)-3-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one
CID 135344778
2-[[8-amino-6-(4-methylpyridin-3-yl)-2,7-naphthyridin-3-yl]amino]-6-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-d][1,4]diazepin-7-one
CID 135345198
(3S)-3-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one
CID 135345246
(3R)-3-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpiperidin-2-one
CID 135345526

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[8-amino-6-[6-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]-1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazol-3-yl]-4-methyl-3-pyridinyl]-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one?
The IUPAC name of 3-[4-[[8-amino-6-[6-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]-1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazol-3-yl]-4-methyl-3-pyridinyl]-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one (CID 142447584) is 3-[4-[[8-amino-6-[6-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]-1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazol-3-yl]-4-methyl-3-pyridinyl]-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[4-[[8-amino-6-[6-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]-1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazol-3-yl]-4-methyl-3-pyridinyl]-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-[4-[[8-amino-6-[6-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]-1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazol-3-yl]-4-methyl-3-pyridinyl]-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one is Cc1ccncc1-c1cc2cc(Nc3cn([C@H]4CCN(C)C4=O)nc3-c3cc(C)c(-c4cc5cc(Nc6cnn(C7CCN(C)C7=O)c6)ncc5c(N)n4)cn3)ncc2c(N)n1.
What is the InChIKey of 3-[4-[[8-amino-6-[6-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]-1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazol-3-yl]-4-methyl-3-pyridinyl]-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one?
The InChIKey is YCBCSXPNCHRKKD-RWXFGYRSSA-N. The full InChI is InChI=1S/C44H42N16O2/c1-23-5-8-47-17-28(23)32-12-26-15-39(50-20-31(26)41(45)54-32)53-35-22-60(37-7-10-58(4)44(37)62)56-40(35)34-11-24(2)29(18-48-34)33-13-25-14-38(49-19-30(25)42(46)55-33)52-27-16-51-59(21-27)36-6-9-57(3)43(36)61/h5,8,11-22,36-37H,6-7,9-10H2,1-4H3,(H2,45,54)(H2,46,55)(H,49,52)(H,50,53)/t36?,37-/m0/s1.
What are the key properties of 3-[4-[[8-amino-6-[6-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]-1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazol-3-yl]-4-methyl-3-pyridinyl]-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one?
3-[4-[[8-amino-6-[6-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]-1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazol-3-yl]-4-methyl-3-pyridinyl]-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one has a molecular weight of 826.93 g/mol, XLogP of 5.83, 9 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[8-amino-6-[6-[4-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]amino]-1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazol-3-yl]-4-methyl-3-pyridinyl]-2,7-naphthyridin-3-yl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 142447584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).