CID 158297740

C52H73BN14NaO15S4 — CID 158297740

IUPAC—
SMILESCC(=O)OOC(C)=O.CO.COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C)CC4)csc23)cc1NS(C)(=O)=O.COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCNCC4)csc23)cc1NS(C)(=O)=O.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C23H31N7O4S2.C22H29N7O4S2.C4H6O4.C2H3BO2.CH4O.Na/c1-28-4-6-29(7-5-28)14-17-15-35-21-19(25-23(26-20(17)21)30-8-10-34-11-9-30)16-12-18(27-36(3,31)32)22(33-2)24-13-16;1-32-21-17(27-35(2,30)31)11-15(12-24-21)18-20-19(26-22(25-18)29-7-9-33-10-8-29)16(14-34-20)13-28-5-3-23-4-6-28;1-3(5)7-8-4(2)6;1-2(4)5-3;1-2;/h12-13,15,27H,4-11,14H2,1-3H3;11-12,14,23,27H,3-10,13H2,1-2H3;1-2H3;1H3;2H,1H3;/q;;;-1;;+1
InChIKeyYNWQPNDSYUVDTI-UHFFFAOYSA-N
MW1296.31 g/mol
LogP-0.63
Rot. Bonds14

About CID 158297740

CID 158297740 (PubChem CID 158297740) has the molecular formula C52H73BN14NaO15S4 and a molecular weight of 1296.31 g/mol.

Molecular Properties

Compound NameCID 158297740
PubChem CID158297740
Molecular FormulaC52H73BN14NaO15S4
Molecular Weight1296.31 g/mol
Exact Mass1295.43
IUPAC Name—
SMILESCC(=O)OOC(C)=O.CO.COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C)CC4)csc23)cc1NS(C)(=O)=O.COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCNCC4)csc23)cc1NS(C)(=O)=O.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C23H31N7O4S2.C22H29N7O4S2.C4H6O4.C2H3BO2.CH4O.Na/c1-28-4-6-29(7-5-28)14-17-15-35-21-19(25-23(26-20(17)21)30-8-10-34-11-9-30)16-12-18(27-36(3,31)32)22(33-2)24-13-16;1-32-21-17(27-35(2,30)31)11-15(12-24-21)18-20-19(26-22(25-18)29-7-9-33-10-8-29)16(14-34-20)13-28-5-3-23-4-6-28;1-3(5)7-8-4(2)6;1-2(4)5-3;1-2;/h12-13,15,27H,4-11,14H2,1-3H3;11-12,14,23,27H,3-10,13H2,1-2H3;1-2H3;1H3;2H,1H3;/q;;;-1;;+1
InChIKeyYNWQPNDSYUVDTI-UHFFFAOYSA-N
XLogP-0.63
TPSA333.96 Ų
H-Bond Donors4
H-Bond Acceptors29
Rotatable Bonds14
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001296.31
LogP ≤ 5-0.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

N-[5-(7-bromo-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)-2-methoxy-3-pyridinyl]methanesulfonamide;N-[5-[7-[[4-(2-hydroxypropan-2-yl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
CID 160769913
N-[2-methoxy-5-[6-methyl-2-morpholin-4-yl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide
CID 122428072
tert-butyl formate;N-[2-methoxy-5-[2-morpholin-4-yl-7-[(2,2,4-trimethylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide
CID 144812398
N-[5-[7-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
CID 122428436
tert-butyl 4-[[4-(5-amino-6-methoxy-3-pyridinyl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate
CID 122468917
5-[4-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-N-hydroxypentanamide
CID 171740316
N-[5-[7-(2-hydroxyethyl)-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
CID 122428427
N-[5-[7-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
CID 122428074
N-[5-(6-fluoro-8-hydroxy-2-morpholin-4-ylquinazolin-4-yl)-2-methoxy-3-pyridinyl]methanesulfonamide
CID 122502494
2-[1-[[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol
CID 159931229
N-[5-[7-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
CID 122432392
N-[5-[7-[[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
CID 122427967

Frequently Asked Questions

What is the IUPAC name of CID 158297740?
The IUPAC name of CID 158297740 (CID 158297740) is not available.
What is the SMILES notation for CID 158297740?
The canonical SMILES for CID 158297740 is CC(=O)OOC(C)=O.CO.COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C)CC4)csc23)cc1NS(C)(=O)=O.COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCNCC4)csc23)cc1NS(C)(=O)=O.[B-]OC(C)=O.[Na+].
What is the InChIKey of CID 158297740?
The InChIKey is YNWQPNDSYUVDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O4S2.C22H29N7O4S2.C4H6O4.C2H3BO2.CH4O.Na/c1-28-4-6-29(7-5-28)14-17-15-35-21-19(25-23(26-20(17)21)30-8-10-34-11-9-30)16-12-18(27-36(3,31)32)22(33-2)24-13-16;1-32-21-17(27-35(2,30)31)11-15(12-24-21)18-20-19(26-22(25-18)29-7-9-33-10-8-29)16(14-34-20)13-28-5-3-23-4-6-28;1-3(5)7-8-4(2)6;1-2(4)5-3;1-2;/h12-13,15,27H,4-11,14H2,1-3H3;11-12,14,23,27H,3-10,13H2,1-2H3;1-2H3;1H3;2H,1H3;/q;;;-1;;+1.
What are the key properties of CID 158297740?
CID 158297740 has a molecular weight of 1296.31 g/mol, XLogP of -0.63, 14 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158297740 is sourced from PubChem (CID 158297740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).