[6-[[3-[6-[[5-[(2,6-dimethylpyrimidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone

C37H39N13O — CID 177347031

IUPAC[6-[[3-[6-[[5-[(2,6-dimethylpyrimidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone
SMILESCc1cc(Nc2cc(Nc3cccc4c3N(C)Cc3c-4cnn3C3CN(Cc4cccc(C(=O)N5CCCC5)n4)C3)n3nccc3n2)nc(C)n1
InChIInChI=1S/C37H39N13O/c1-23-16-32(41-24(2)40-23)44-33-17-35(50-34(45-33)12-13-38-50)43-29-10-7-9-27-28-18-39-49(31(28)22-46(3)36(27)29)26-20-47(21-26)19-25-8-6-11-30(42-25)37(51)48-14-4-5-15-48/h6-13,16-18,26,43H,4-5,14-15,19-22H2,1-3H3,(H,40,41,44,45)
InChIKeyOSJGVNHHHLERIG-UHFFFAOYSA-N
MW681.81 g/mol
LogP5.12
Rot. Bonds8

About [6-[[3-[6-[[5-[(2,6-dimethylpyrimidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone

[6-[[3-[6-[[5-[(2,6-dimethylpyrimidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone (PubChem CID 177347031) has the molecular formula C37H39N13O and a molecular weight of 681.81 g/mol. Its IUPAC name is [6-[[3-[6-[[5-[(2,6-dimethylpyrimidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[6-[[3-[6-[[5-[(2,6-dimethylpyrimidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone
PubChem CID177347031
Molecular FormulaC37H39N13O
Molecular Weight681.81 g/mol
Exact Mass681.34
IUPAC Name[6-[[3-[6-[[5-[(2,6-dimethylpyrimidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone
SMILESCc1cc(Nc2cc(Nc3cccc4c3N(C)Cc3c-4cnn3C3CN(Cc4cccc(C(=O)N5CCCC5)n4)C3)n3nccc3n2)nc(C)n1
InChIInChI=1S/C37H39N13O/c1-23-16-32(41-24(2)40-23)44-33-17-35(50-34(45-33)12-13-38-50)43-29-10-7-9-27-28-18-39-49(31(28)22-46(3)36(27)29)26-20-47(21-26)19-25-8-6-11-30(42-25)37(51)48-14-4-5-15-48/h6-13,16-18,26,43H,4-5,14-15,19-22H2,1-3H3,(H,40,41,44,45)
InChIKeyOSJGVNHHHLERIG-UHFFFAOYSA-N
XLogP5.12
TPSA137.53 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500681.81
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze [6-[[3-[6-[[5-[(2,6-dimethylpyrimidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone with MolForge

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Related Compounds

6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-methyl-4-[[5-methyl-3-[1-[[6-(pyrrolidine-1-carbonyl)-2-pyridinyl]methyl]pyrrolidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]pyridazine-3-carboxamide
CID 177348503
5-N-(2,6-dimethylpyrimidin-4-yl)-7-N-[5-methyl-3-(oxan-4-yl)-4H-pyrazolo[5,4-c]quinolin-6-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 177346911
N-[7-[[3-[1-[[6-(pyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-chromeno[4,3-d]pyrazol-6-yl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]cyclopropanecarboxamide
CID 177348624
[6-[[3-[4,5-dimethyl-6-[[2-methyl-5-(methylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 177348169
6-(cyclopropanecarbonylamino)-N-methyl-4-[[5-methyl-3-[1-[[6-(pyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]pyridazine-3-carboxamide
CID 177346641
[6-[[3-[4,5-dimethyl-6-[[5-(methylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]-dihydroxymethyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 177348632
6-[[2-[(dimethylamino)methyl]-6-methylpyrimidin-4-yl]amino]-4-[[4,5-dimethyl-3-[1-[[6-(pyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-N-methylpyridazine-3-carboxamide
CID 177346999
6-(cyclopropanecarbonylamino)-N-methyl-4-[[5-methyl-3-[1-[6-(pyrrolidine-1-carbonyl)pyridine-2-carbonyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]pyridazine-3-carboxamide
CID 177347854
6-(cyclopropanecarbonylamino)-4-[[4,5-dimethyl-3-[1-[[6-(pyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-N-methylpyridazine-3-carboxamide
CID 177346697
6-(cyclopropanecarbonylamino)-N-methyl-4-[[3-[1-[[6-(pyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-chromeno[4,3-d]pyrazol-6-yl]amino]pyridazine-3-carboxamide
CID 177347745
N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[3-[1-[[6-(3-fluoropyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide;ethane
CID 177347492
[6-[(3-methylazetidin-1-yl)methyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 177347694

Frequently Asked Questions

What is the IUPAC name of [6-[[3-[6-[[5-[(2,6-dimethylpyrimidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [6-[[3-[6-[[5-[(2,6-dimethylpyrimidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone (CID 177347031) is [6-[[3-[6-[[5-[(2,6-dimethylpyrimidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [6-[[3-[6-[[5-[(2,6-dimethylpyrimidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [6-[[3-[6-[[5-[(2,6-dimethylpyrimidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone is Cc1cc(Nc2cc(Nc3cccc4c3N(C)Cc3c-4cnn3C3CN(Cc4cccc(C(=O)N5CCCC5)n4)C3)n3nccc3n2)nc(C)n1.
What is the InChIKey of [6-[[3-[6-[[5-[(2,6-dimethylpyrimidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone?
The InChIKey is OSJGVNHHHLERIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N13O/c1-23-16-32(41-24(2)40-23)44-33-17-35(50-34(45-33)12-13-38-50)43-29-10-7-9-27-28-18-39-49(31(28)22-46(3)36(27)29)26-20-47(21-26)19-25-8-6-11-30(42-25)37(51)48-14-4-5-15-48/h6-13,16-18,26,43H,4-5,14-15,19-22H2,1-3H3,(H,40,41,44,45).
What are the key properties of [6-[[3-[6-[[5-[(2,6-dimethylpyrimidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone?
[6-[[3-[6-[[5-[(2,6-dimethylpyrimidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone has a molecular weight of 681.81 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[3-[6-[[5-[(2,6-dimethylpyrimidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidin-1-yl]methyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 177347031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).