CID 177348835

C35H39B2N11O2 — CID 177348835

IUPAC—
SMILESCNC.[B]C([B])(c1cccc(C=O)n1)N1CC(n2ncc3c2C(C)N(C)c2c(Nc4cc(NC(=O)C5CC5)nc5cc(C)nn45)cccc2-3)C1
InChIInChI=1S/C33H32B2N10O2.C2H7N/c1-18-12-28-39-27(40-32(47)20-10-11-20)13-29(45(28)41-18)38-25-8-5-7-23-24-14-36-44(30(24)19(2)42(3)31(23)25)22-15-43(16-22)33(34,35)26-9-4-6-21(17-46)37-26;1-3-2/h4-9,12-14,17,19-20,22,38H,10-11,15-16H2,1-3H3,(H,39,40,47);3H,1-2H3
InChIKeyADRCMNVQQAQKHG-UHFFFAOYSA-N
MW667.40 g/mol
LogP3.55
Rot. Bonds8

About CID 177348835

CID 177348835 (PubChem CID 177348835) has the molecular formula C35H39B2N11O2 and a molecular weight of 667.40 g/mol.

Molecular Properties

Compound NameCID 177348835
PubChem CID177348835
Molecular FormulaC35H39B2N11O2
Molecular Weight667.40 g/mol
Exact Mass667.35
IUPAC Name—
SMILESCNC.[B]C([B])(c1cccc(C=O)n1)N1CC(n2ncc3c2C(C)N(C)c2c(Nc4cc(NC(=O)C5CC5)nc5cc(C)nn45)cccc2-3)C1
InChIInChI=1S/C33H32B2N10O2.C2H7N/c1-18-12-28-39-27(40-32(47)20-10-11-20)13-29(45(28)41-18)38-25-8-5-7-23-24-14-36-44(30(24)19(2)42(3)31(23)25)22-15-43(16-22)33(34,35)26-9-4-6-21(17-46)37-26;1-3-2/h4-9,12-14,17,19-20,22,38H,10-11,15-16H2,1-3H3,(H,39,40,47);3H,1-2H3
InChIKeyADRCMNVQQAQKHG-UHFFFAOYSA-N
XLogP3.55
TPSA137.61 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.40
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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 177348969
CID 177348969
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 177348943
CID 177348943
CID 177347911
CID 177347911
CID 177347119
CID 177347119
[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-[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 177347652
CID 177347652
CID 177347574
CID 177347574
6-(cyclopropanecarbonylamino)-4-[[4,5-dimethyl-3-(oxan-4-yl)-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-N-methylpyridazine-3-carboxamide
CID 177346880
CID 177347020
CID 177347020
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 177348835?
The IUPAC name of CID 177348835 (CID 177348835) is not available.
What is the SMILES notation for CID 177348835?
The canonical SMILES for CID 177348835 is CNC.[B]C([B])(c1cccc(C=O)n1)N1CC(n2ncc3c2C(C)N(C)c2c(Nc4cc(NC(=O)C5CC5)nc5cc(C)nn45)cccc2-3)C1.
What is the InChIKey of CID 177348835?
The InChIKey is ADRCMNVQQAQKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32B2N10O2.C2H7N/c1-18-12-28-39-27(40-32(47)20-10-11-20)13-29(45(28)41-18)38-25-8-5-7-23-24-14-36-44(30(24)19(2)42(3)31(23)25)22-15-43(16-22)33(34,35)26-9-4-6-21(17-46)37-26;1-3-2/h4-9,12-14,17,19-20,22,38H,10-11,15-16H2,1-3H3,(H,39,40,47);3H,1-2H3.
What are the key properties of CID 177348835?
CID 177348835 has a molecular weight of 667.40 g/mol, XLogP of 3.55, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177348835 is sourced from PubChem (CID 177348835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).