CID 158072847

C43H60B2ClN9NaO10 — CID 158072847

IUPAC—
SMILESCCO.CCO.CCOC(=O)c1ccnc(C)n1.Cc1nccc(CO)n1.Cc1nccc(COC(=O)[C@@H](NC(=O)c2ccc3c(c2C)B(O)OC3)C(C)C)n1.Cc1nccc(Cl)n1.[B].[H-].[Na+]
InChIInChI=1S/C20H24BN3O5.C8H10N2O2.C6H8N2O.C5H5ClN2.2C2H6O.B.Na.H/c1-11(2)18(20(26)28-10-15-7-8-22-13(4)23-15)24-19(25)16-6-5-14-9-29-21(27)17(14)12(16)3;1-3-12-8(11)7-4-5-9-6(2)10-7;1-5-7-3-2-6(4-9)8-5;1-4-7-3-2-5(6)8-4;2*1-2-3;;;/h5-8,11,18,27H,9-10H2,1-4H3,(H,24,25);4-5H,3H2,1-2H3;2-3,9H,4H2,1H3;2-3H,1H3;2*3H,2H2,1H3;;;/q;;;;;;;+1;-1/t18-;;;;;;;;/m0......../s1
InChIKeyNWPLEXITHNEFOS-SWKBLGRISA-N
MW943.07 g/mol
LogP0.22
Rot. Bonds9

About CID 158072847

CID 158072847 (PubChem CID 158072847) has the molecular formula C43H60B2ClN9NaO10 and a molecular weight of 943.07 g/mol.

Molecular Properties

Compound NameCID 158072847
PubChem CID158072847
Molecular FormulaC43H60B2ClN9NaO10
Molecular Weight943.07 g/mol
Exact Mass942.42
IUPAC Name—
SMILESCCO.CCO.CCOC(=O)c1ccnc(C)n1.Cc1nccc(CO)n1.Cc1nccc(COC(=O)[C@@H](NC(=O)c2ccc3c(c2C)B(O)OC3)C(C)C)n1.Cc1nccc(Cl)n1.[B].[H-].[Na+]
InChIInChI=1S/C20H24BN3O5.C8H10N2O2.C6H8N2O.C5H5ClN2.2C2H6O.B.Na.H/c1-11(2)18(20(26)28-10-15-7-8-22-13(4)23-15)24-19(25)16-6-5-14-9-29-21(27)17(14)12(16)3;1-3-12-8(11)7-4-5-9-6(2)10-7;1-5-7-3-2-6(4-9)8-5;1-4-7-3-2-5(6)8-4;2*1-2-3;;;/h5-8,11,18,27H,9-10H2,1-4H3,(H,24,25);4-5H,3H2,1-2H3;2-3,9H,4H2,1H3;2-3H,1H3;2*3H,2H2,1H3;;;/q;;;;;;;+1;-1/t18-;;;;;;;;/m0......../s1
InChIKeyNWPLEXITHNEFOS-SWKBLGRISA-N
XLogP0.22
TPSA274.97 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.07
LogP ≤ 50.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

CID 161181485
CID 161181485
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[4-[4-(hydroxymethyl)pyrimidin-2-yl]phenyl]ethyl]acetamide
CID 129078165
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[4-[4-(hydroxymethyl)pyrimidin-2-yl]phenyl]ethyl]acetamide
CID 137478865
[2-(methylamino)pyrimidin-4-yl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
CID 145400092
(2-aminopyrimidin-4-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
CID 145400236
methane;2-methylpyrimidine-5-carbaldehyde;(2-methylpyrimidin-5-yl)methanol;(2-methylpyrimidin-5-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
CID 158387934
CID 159466802
CID 159466802
2-methylpyrimidine-5-carbaldehyde;(2-methylpyrimidin-5-yl)methanol;(2-methylpyrimidin-5-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
CID 159821207
(2-aminopyrimidin-5-yl)methanol;(2-aminopyrimidin-5-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate;5-(chloromethyl)pyrimidin-2-amine;methane;hydrochloride
CID 160139867
ethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(6-methyl-3-pyridinyl)pyrimidine-4-carboxylate;(6-methyl-3-pyridinyl)boronic acid
CID 160786838
(2-aminopyrimidin-5-yl)methanol;(2-aminopyrimidin-5-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate;5-(chloromethyl)pyrimidin-2-amine;hydrochloride
CID 161116818
ethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(6-methyl-3-pyridinyl)pyrimidine-4-carboxylate;methane;(6-methyl-3-pyridinyl)boronic acid
CID 162048231

Frequently Asked Questions

What is the IUPAC name of CID 158072847?
The IUPAC name of CID 158072847 (CID 158072847) is not available.
What is the SMILES notation for CID 158072847?
The canonical SMILES for CID 158072847 is CCO.CCO.CCOC(=O)c1ccnc(C)n1.Cc1nccc(CO)n1.Cc1nccc(COC(=O)[C@@H](NC(=O)c2ccc3c(c2C)B(O)OC3)C(C)C)n1.Cc1nccc(Cl)n1.[B].[H-].[Na+].
What is the InChIKey of CID 158072847?
The InChIKey is NWPLEXITHNEFOS-SWKBLGRISA-N. The full InChI is InChI=1S/C20H24BN3O5.C8H10N2O2.C6H8N2O.C5H5ClN2.2C2H6O.B.Na.H/c1-11(2)18(20(26)28-10-15-7-8-22-13(4)23-15)24-19(25)16-6-5-14-9-29-21(27)17(14)12(16)3;1-3-12-8(11)7-4-5-9-6(2)10-7;1-5-7-3-2-6(4-9)8-5;1-4-7-3-2-5(6)8-4;2*1-2-3;;;/h5-8,11,18,27H,9-10H2,1-4H3,(H,24,25);4-5H,3H2,1-2H3;2-3,9H,4H2,1H3;2-3H,1H3;2*3H,2H2,1H3;;;/q;;;;;;;+1;-1/t18-;;;;;;;;/m0......../s1.
What are the key properties of CID 158072847?
CID 158072847 has a molecular weight of 943.07 g/mol, XLogP of 0.22, 9 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158072847 is sourced from PubChem (CID 158072847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).