CID 177347020

C34H39B2N11O3 — CID 177347020

IUPAC—
SMILESCC.[B]C([B])(c1cccc(C(=O)NC)n1)N1CC(n2ncc3c2CN(C)c2c(Nc4cc(NC(=O)C5CC5)nnc4C(=O)NC)cccc2-3)C1
InChIInChI=1S/C32H33B2N11O3.C2H6/c1-35-30(47)22-8-5-9-25(39-22)32(33,34)44-14-18(15-44)45-24-16-43(3)28-19(20(24)13-37-45)6-4-7-21(28)38-23-12-26(40-29(46)17-10-11-17)41-42-27(23)31(48)36-2;1-2/h4-9,12-13,17-18H,10-11,14-16H2,1-3H3,(H,35,47)(H,36,48)(H2,38,40,41,46);1-2H3
InChIKeyWFPFIOZAWFJQEQ-UHFFFAOYSA-N
MW671.38 g/mol
LogP2.53
Rot. Bonds9

About CID 177347020

CID 177347020 (PubChem CID 177347020) has the molecular formula C34H39B2N11O3 and a molecular weight of 671.38 g/mol.

Molecular Properties

Compound NameCID 177347020
PubChem CID177347020
Molecular FormulaC34H39B2N11O3
Molecular Weight671.38 g/mol
Exact Mass671.34
IUPAC Name—
SMILESCC.[B]C([B])(c1cccc(C(=O)NC)n1)N1CC(n2ncc3c2CN(C)c2c(Nc4cc(NC(=O)C5CC5)nnc4C(=O)NC)cccc2-3)C1
InChIInChI=1S/C32H33B2N11O3.C2H6/c1-35-30(47)22-8-5-9-25(39-22)32(33,34)44-14-18(15-44)45-24-16-43(3)28-19(20(24)13-37-45)6-4-7-21(28)38-23-12-26(40-29(46)17-10-11-17)41-42-27(23)31(48)36-2;1-2/h4-9,12-13,17-18H,10-11,14-16H2,1-3H3,(H,35,47)(H,36,48)(H2,38,40,41,46);1-2H3
InChIKeyWFPFIOZAWFJQEQ-UHFFFAOYSA-N
XLogP2.53
TPSA162.30 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.38
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

CID 177347652
CID 177347652
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)-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
CID 177347574
CID 177347574
4-[[3-[1-[(5-cyano-2-pyridinyl)methyl]azetidin-3-yl]-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide
CID 177348101
6-(cyclopropanecarbonylamino)-4-[[3-[1-[(1-ethyl-2-oxo-3-pyridinyl)methyl]azetidin-3-yl]-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-N-methylpyridazine-3-carboxamide
CID 177348655
4-[[3-[1-[(4-cyano-2-pyridinyl)methyl]azetidin-3-yl]-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide
CID 177347801
CID 177347911
CID 177347911
CID 177348568
CID 177348568
tert-butyl 3-[6-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]azetidine-1-carboxylate
CID 177348479
CID 177348943
CID 177348943
6-chloro-N-methyl-4-[[5-methyl-3-(oxan-4-yl)-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]pyridazine-3-carboxamide
CID 177347980

Frequently Asked Questions

What is the IUPAC name of CID 177347020?
The IUPAC name of CID 177347020 (CID 177347020) is not available.
What is the SMILES notation for CID 177347020?
The canonical SMILES for CID 177347020 is CC.[B]C([B])(c1cccc(C(=O)NC)n1)N1CC(n2ncc3c2CN(C)c2c(Nc4cc(NC(=O)C5CC5)nnc4C(=O)NC)cccc2-3)C1.
What is the InChIKey of CID 177347020?
The InChIKey is WFPFIOZAWFJQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33B2N11O3.C2H6/c1-35-30(47)22-8-5-9-25(39-22)32(33,34)44-14-18(15-44)45-24-16-43(3)28-19(20(24)13-37-45)6-4-7-21(28)38-23-12-26(40-29(46)17-10-11-17)41-42-27(23)31(48)36-2;1-2/h4-9,12-13,17-18H,10-11,14-16H2,1-3H3,(H,35,47)(H,36,48)(H2,38,40,41,46);1-2H3.
What are the key properties of CID 177347020?
CID 177347020 has a molecular weight of 671.38 g/mol, XLogP of 2.53, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177347020 is sourced from PubChem (CID 177347020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).