CID 158535207

C52H79BN15O12S — CID 158535207

IUPAC—
SMILESC.CCOC(=O)CN(Cc1cccc(CN2CCCC2)c1)c1nc(NCC2CCCO2)nc(N)c1[N+](=O)[O-].CCOC(=O)CN(Cc1cccc(CN2CCCC2)c1)c1nc(S(C)(=O)=O)nc(N)c1[N+](=O)[O-].NCC1CCCO1.[B]=N
InChIInChI=1S/C25H35N7O5.C21H28N6O6S.C5H11NO.CH4.BHN/c1-2-36-21(33)17-31(16-19-8-5-7-18(13-19)15-30-10-3-4-11-30)24-22(32(34)35)23(26)28-25(29-24)27-14-20-9-6-12-37-20;1-3-33-17(28)14-26(13-16-8-6-7-15(11-16)12-25-9-4-5-10-25)20-18(27(29)30)19(22)23-21(24-20)34(2,31)32;6-4-5-2-1-3-7-5;;1-2/h5,7-8,13,20H,2-4,6,9-12,14-17H2,1H3,(H3,26,27,28,29);6-8,11H,3-5,9-10,12-14H2,1-2H3,(H2,22,23,24);5H,1-4,6H2;1H4;2H
InChIKeyZIVPKHNUXKNFCJ-UHFFFAOYSA-N
MW1149.18 g/mol
LogP4.94
Rot. Bonds23

About CID 158535207

CID 158535207 (PubChem CID 158535207) has the molecular formula C52H79BN15O12S and a molecular weight of 1149.18 g/mol.

Molecular Properties

Compound NameCID 158535207
PubChem CID158535207
Molecular FormulaC52H79BN15O12S
Molecular Weight1149.18 g/mol
Exact Mass1148.58
IUPAC Name—
SMILESC.CCOC(=O)CN(Cc1cccc(CN2CCCC2)c1)c1nc(NCC2CCCO2)nc(N)c1[N+](=O)[O-].CCOC(=O)CN(Cc1cccc(CN2CCCC2)c1)c1nc(S(C)(=O)=O)nc(N)c1[N+](=O)[O-].NCC1CCCO1.[B]=N
InChIInChI=1S/C25H35N7O5.C21H28N6O6S.C5H11NO.CH4.BHN/c1-2-36-21(33)17-31(16-19-8-5-7-18(13-19)15-30-10-3-4-11-30)24-22(32(34)35)23(26)28-25(29-24)27-14-20-9-6-12-37-20;1-3-33-17(28)14-26(13-16-8-6-7-15(11-16)12-25-9-4-5-10-25)20-18(27(29)30)19(22)23-21(24-20)34(2,31)32;6-4-5-2-1-3-7-5;;1-2/h5,7-8,13,20H,2-4,6,9-12,14-17H2,1H3,(H3,26,27,28,29);6-8,11H,3-5,9-10,12-14H2,1-2H3,(H2,22,23,24);5H,1-4,6H2;1H4;2H
InChIKeyZIVPKHNUXKNFCJ-UHFFFAOYSA-N
XLogP4.94
TPSA369.94 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds23
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001149.18
LogP ≤ 54.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-(oxolan-2-ylmethylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one;ethyl 2-[[6-amino-5-nitro-2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate;methane
CID 158859748
CID 160943724
CID 160943724
2-[[6-amino-5-nitro-2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-[[3-(2-pyrrolidin-1-ylethyl)phenyl]methyl]amino]-1-ethoxyethanol
CID 163477753
ethyl 2-[(6-amino-2-carboniodidoyl-5-nitropyrimidin-4-yl)-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate
CID 89052846
ethyl 2-[[6-amino-5-nitro-2-(5,5,5-trifluoropentyl)pyrimidin-4-yl]-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate
CID 163429956
ethyl 2-[(6-amino-2-methyl-5-nitropyrimidin-4-yl)-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate
CID 89445604
ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate;ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate;ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate
CID 158216631
CID 158176465
CID 158176465
(4-amino-6-chloro-5-nitropyrimidin-2-yl)methanethiol;(4,6-dichloro-5-nitropyrimidin-2-yl)methanethiol;ethyl 2-[[6-amino-5-nitro-2-(sulfanylmethyl)pyrimidin-4-yl]-[(3-ethylphenyl)methyl]amino]acetate;ethyl 2-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]acetate
CID 160627341
6-(4-benzylpiperazin-1-yl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 3494968
ethyl 2-[[6-(aminodiazenyl)-2-butoxy-5-nitropyrimidin-4-yl]-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]acetate
CID 126582031
carbanide;cyclopentanol;ethyl 2-[(6-amino-2-cyclopentyloxy-5-nitropyrimidin-4-yl)-[(2-morpholin-4-yl-4-pyridinyl)methyl]amino]acetate;ethyl 2-[(6-amino-2-methylsulfonyl-5-nitropyrimidin-4-yl)-[(2-morpholin-4-yl-4-pyridinyl)methyl]amino]acetate;vanadium;yttrium
CID 159592771

Frequently Asked Questions

What is the IUPAC name of CID 158535207?
The IUPAC name of CID 158535207 (CID 158535207) is not available.
What is the SMILES notation for CID 158535207?
The canonical SMILES for CID 158535207 is C.CCOC(=O)CN(Cc1cccc(CN2CCCC2)c1)c1nc(NCC2CCCO2)nc(N)c1[N+](=O)[O-].CCOC(=O)CN(Cc1cccc(CN2CCCC2)c1)c1nc(S(C)(=O)=O)nc(N)c1[N+](=O)[O-].NCC1CCCO1.[B]=N.
What is the InChIKey of CID 158535207?
The InChIKey is ZIVPKHNUXKNFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O5.C21H28N6O6S.C5H11NO.CH4.BHN/c1-2-36-21(33)17-31(16-19-8-5-7-18(13-19)15-30-10-3-4-11-30)24-22(32(34)35)23(26)28-25(29-24)27-14-20-9-6-12-37-20;1-3-33-17(28)14-26(13-16-8-6-7-15(11-16)12-25-9-4-5-10-25)20-18(27(29)30)19(22)23-21(24-20)34(2,31)32;6-4-5-2-1-3-7-5;;1-2/h5,7-8,13,20H,2-4,6,9-12,14-17H2,1H3,(H3,26,27,28,29);6-8,11H,3-5,9-10,12-14H2,1-2H3,(H2,22,23,24);5H,1-4,6H2;1H4;2H.
What are the key properties of CID 158535207?
CID 158535207 has a molecular weight of 1149.18 g/mol, XLogP of 4.94, 23 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158535207 is sourced from PubChem (CID 158535207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).