CID 177348969

C36H43B2N11O2 — CID 177348969

IUPAC—
SMILESCNC.O=CC1CC1.[B]C([B])(c1cccc(C=O)n1)N1CC(n2ncc3c2[C@@H](C)N(C)c2c(Nc4cc(NC)nc5cc(C)nn45)cccc2-3)C1
InChIInChI=1S/C30H30B2N10O.C4H6O.C2H7N/c1-17-11-26-37-25(33-3)12-27(42(26)38-17)36-23-9-6-8-21-22-13-34-41(28(22)18(2)39(4)29(21)23)20-14-40(15-20)30(31,32)24-10-5-7-19(16-43)35-24;5-3-4-1-2-4;1-3-2/h5-13,16,18,20,36H,14-15H2,1-4H3,(H,33,37);3-4H,1-2H2;3H,1-2H3/t18-;;/m1../s1
InChIKeySELAFYYWEQSDSP-JPKZNVRTSA-N
MW683.44 g/mol
LogP3.84
Rot. Bonds8

About CID 177348969

CID 177348969 (PubChem CID 177348969) has the molecular formula C36H43B2N11O2 and a molecular weight of 683.44 g/mol.

Molecular Properties

Compound NameCID 177348969
PubChem CID177348969
Molecular FormulaC36H43B2N11O2
Molecular Weight683.44 g/mol
Exact Mass683.38
IUPAC Name—
SMILESCNC.O=CC1CC1.[B]C([B])(c1cccc(C=O)n1)N1CC(n2ncc3c2[C@@H](C)N(C)c2c(Nc4cc(NC)nc5cc(C)nn45)cccc2-3)C1
InChIInChI=1S/C30H30B2N10O.C4H6O.C2H7N/c1-17-11-26-37-25(33-3)12-27(42(26)38-17)36-23-9-6-8-21-22-13-34-41(28(22)18(2)39(4)29(21)23)20-14-40(15-20)30(31,32)24-10-5-7-19(16-43)35-24;5-3-4-1-2-4;1-3-2/h5-13,16,18,20,36H,14-15H2,1-4H3,(H,33,37);3-4H,1-2H2;3H,1-2H3/t18-;;/m1../s1
InChIKeySELAFYYWEQSDSP-JPKZNVRTSA-N
XLogP3.84
TPSA137.61 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.44
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 177348835
CID 177348835
[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-[3-[(4S)-6-[[5-(cyclopropanecarbonylamino)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-4,5-dimethyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidine-1-carbonyl]-N-methylpyridine-2-carboxamide
CID 177346670
CID 177347119
CID 177347119
[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
CID 177348943
CID 177348943
CID 177347911
CID 177347911
CID 177348730
CID 177348730
CID 177347652
CID 177347652
CID 177347574
CID 177347574
6-[[(Z)-2-amino-4-methyliminobut-2-enoyl]amino]-4-[[3-[1-[dihydroxy-[6-(pyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4,5-dimethyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-N-methylpyridazine-3-carboxamide
CID 177347536
N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[3-[1-[(6-formyl-2-pyridinyl)methyl]azetidin-3-yl]-4,5-dimethyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide
CID 177348008

Frequently Asked Questions

What is the IUPAC name of CID 177348969?
The IUPAC name of CID 177348969 (CID 177348969) is not available.
What is the SMILES notation for CID 177348969?
The canonical SMILES for CID 177348969 is CNC.O=CC1CC1.[B]C([B])(c1cccc(C=O)n1)N1CC(n2ncc3c2[C@@H](C)N(C)c2c(Nc4cc(NC)nc5cc(C)nn45)cccc2-3)C1.
What is the InChIKey of CID 177348969?
The InChIKey is SELAFYYWEQSDSP-JPKZNVRTSA-N. The full InChI is InChI=1S/C30H30B2N10O.C4H6O.C2H7N/c1-17-11-26-37-25(33-3)12-27(42(26)38-17)36-23-9-6-8-21-22-13-34-41(28(22)18(2)39(4)29(21)23)20-14-40(15-20)30(31,32)24-10-5-7-19(16-43)35-24;5-3-4-1-2-4;1-3-2/h5-13,16,18,20,36H,14-15H2,1-4H3,(H,33,37);3-4H,1-2H2;3H,1-2H3/t18-;;/m1../s1.
What are the key properties of CID 177348969?
CID 177348969 has a molecular weight of 683.44 g/mol, XLogP of 3.84, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177348969 is sourced from PubChem (CID 177348969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).