CID 177348730

C36H43B2N13O2 — CID 177348730

IUPAC—
SMILES[B]C([B])(c1cccc(C(=O)N2CCCC2)n1)N1CC(n2ncc3c2C(C)N(C)c2c(NC(/C=C(\N)Nc4cnn(C)c4)=C(/N)C(=O)NC)cccc2-3)C1
InChIInChI=1S/C36H43B2N13O2/c1-21-32-25(17-43-51(32)23-19-50(20-23)36(37,38)29-12-8-11-27(46-29)35(53)49-13-5-6-14-49)24-9-7-10-26(33(24)48(21)4)45-28(31(40)34(52)41-2)15-30(39)44-22-16-42-47(3)18-22/h7-12,15-18,21,23,44-45H,5-6,13-14,19-20,39-40H2,1-4H3,(H,41,52)/b30-15+,31-28+
InChIKeyFNNPWRMTOXGGKP-WUIBPDFCSA-N
MW711.45 g/mol
LogP1.67
Rot. Bonds10

About CID 177348730

CID 177348730 (PubChem CID 177348730) has the molecular formula C36H43B2N13O2 and a molecular weight of 711.45 g/mol.

Molecular Properties

Compound NameCID 177348730
PubChem CID177348730
Molecular FormulaC36H43B2N13O2
Molecular Weight711.45 g/mol
Exact Mass711.38
IUPAC Name—
SMILES[B]C([B])(c1cccc(C(=O)N2CCCC2)n1)N1CC(n2ncc3c2C(C)N(C)c2c(NC(/C=C(\N)Nc4cnn(C)c4)=C(/N)C(=O)NC)cccc2-3)C1
InChIInChI=1S/C36H43B2N13O2/c1-21-32-25(17-43-51(32)23-19-50(20-23)36(37,38)29-12-8-11-27(46-29)35(53)49-13-5-6-14-49)24-9-7-10-26(33(24)48(21)4)45-28(31(40)34(52)41-2)15-30(39)44-22-16-42-47(3)18-22/h7-12,15-18,21,23,44-45H,5-6,13-14,19-20,39-40H2,1-4H3,(H,41,52)/b30-15+,31-28+
InChIKeyFNNPWRMTOXGGKP-WUIBPDFCSA-N
XLogP1.67
TPSA180.52 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.45
LogP ≤ 51.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

CID 177347580
CID 177347580
CID 177347466
CID 177347466
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
[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 177346916
CID 177346916
N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[(4R)-4-ethyl-5-methyl-3-[1-[[6-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide
CID 177348946
cyclopropanecarbaldehyde;(2E,4E)-2,5-diamino-N-cyclopropyl-3-[[4-ethyl-5-methyl-3-[1-[[6-(3-methylpyrrolidine-1-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-(methylamino)penta-2,4-dienamide
CID 177346761
cyclopropanecarbaldehyde;(2E,4E)-2,5-diamino-N-cyclopropyl-3-[[4-ethyl-5-methyl-3-[1-[[6-(morpholine-4-carbonyl)-2-pyridinyl]methyl]azetidin-3-yl]-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-(methylamino)penta-2,4-dienamide
CID 177347977
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
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-[[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
CID 177348835
CID 177348835

Frequently Asked Questions

What is the IUPAC name of CID 177348730?
The IUPAC name of CID 177348730 (CID 177348730) is not available.
What is the SMILES notation for CID 177348730?
The canonical SMILES for CID 177348730 is [B]C([B])(c1cccc(C(=O)N2CCCC2)n1)N1CC(n2ncc3c2C(C)N(C)c2c(NC(/C=C(\N)Nc4cnn(C)c4)=C(/N)C(=O)NC)cccc2-3)C1.
What is the InChIKey of CID 177348730?
The InChIKey is FNNPWRMTOXGGKP-WUIBPDFCSA-N. The full InChI is InChI=1S/C36H43B2N13O2/c1-21-32-25(17-43-51(32)23-19-50(20-23)36(37,38)29-12-8-11-27(46-29)35(53)49-13-5-6-14-49)24-9-7-10-26(33(24)48(21)4)45-28(31(40)34(52)41-2)15-30(39)44-22-16-42-47(3)18-22/h7-12,15-18,21,23,44-45H,5-6,13-14,19-20,39-40H2,1-4H3,(H,41,52)/b30-15+,31-28+.
What are the key properties of CID 177348730?
CID 177348730 has a molecular weight of 711.45 g/mol, XLogP of 1.67, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177348730 is sourced from PubChem (CID 177348730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).