CID 159867427

C34H26B38N22OS3 — CID 159867427

IUPAC—
SMILESC=C=C.O=C(Nc1cn2nc(Sc3nnc4ccc(-c5nn[nH]n5)cn34)ccc2n1)C1CC1.S=c1[nH]nc2ccc(-c3nn[nH]n3)cn12.[B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[C-]#[N+]c1ccc2n[nH]c(=S)n2c1
InChIInChI=1S/C17H13N11OS.C7H5N7S.C7H4N4S.C3H4.B38/c29-16(9-1-2-9)19-11-8-28-12(18-11)5-6-14(24-28)30-17-23-20-13-4-3-10(7-27(13)17)15-21-25-26-22-15;15-7-11-8-5-2-1-4(3-14(5)7)6-9-12-13-10-6;1-8-5-2-3-6-9-10-7(12)11(6)4-5;1-3-2;1-21(2)31(22(3)4)36(32(23(5)6)24(7)8)38(35(29(17)18)30(19)20)37(33(25(9)10)26(11)12)34(27(13)14)28(15)16/h3-9H,1-2H2,(H,19,29)(H,21,22,25,26);1-3H,(H,11,15)(H,9,10,12,13);2-4H,(H,10,12);1-2H2;
InChIKeyHPSCTVWXPOVVOA-UHFFFAOYSA-N
MW1265.79 g/mol
LogP-9.55
Rot. Bonds23

About CID 159867427

CID 159867427 (PubChem CID 159867427) has the molecular formula C34H26B38N22OS3 and a molecular weight of 1265.79 g/mol.

Molecular Properties

Compound NameCID 159867427
PubChem CID159867427
Molecular FormulaC34H26B38N22OS3
Molecular Weight1265.79 g/mol
Exact Mass1272.54
IUPAC Name—
SMILESC=C=C.O=C(Nc1cn2nc(Sc3nnc4ccc(-c5nn[nH]n5)cn34)ccc2n1)C1CC1.S=c1[nH]nc2ccc(-c3nn[nH]n3)cn12.[B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[C-]#[N+]c1ccc2n[nH]c(=S)n2c1
InChIInChI=1S/C17H13N11OS.C7H5N7S.C7H4N4S.C3H4.B38/c29-16(9-1-2-9)19-11-8-28-12(18-11)5-6-14(24-28)30-17-23-20-13-4-3-10(7-27(13)17)15-21-25-26-22-15;15-7-11-8-5-2-1-4(3-14(5)7)6-9-12-13-10-6;1-8-5-2-3-6-9-10-7(12)11(6)4-5;1-3-2;1-21(2)31(22(3)4)36(32(23(5)6)24(7)8)38(35(29(17)18)30(19)20)37(33(25(9)10)26(11)12)34(27(13)14)28(15)16/h3-9H,1-2H2,(H,19,29)(H,21,22,25,26);1-3H,(H,11,15)(H,9,10,12,13);2-4H,(H,10,12);1-2H2;
InChIKeyHPSCTVWXPOVVOA-UHFFFAOYSA-N
XLogP-9.55
TPSA268.94 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds23
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001265.79
LogP ≤ 5-9.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Related Compounds

N-[6-[[6-(N'-hydroxycarbamimidoyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide
CID 136629572
N-[6-[(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide
CID 59233255
3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]sulfanyl-N-(2-hydroxyethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 59233152
3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]sulfanyl-N-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 59233137
N-[6-[(7-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide
CID 59233225
N-[6-[[6-[[3-(methylamino)cyclopentyl]amino]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide
CID 59233234
N-[6-[[6-(aminomethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide;N-[6-[[6-(ethylaminomethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide;N-[6-[[6-(methylaminomethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide;N-[6-[[6-(propylaminomethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide
CID 159166985
N-[6-[(6-acetamido-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide;N-[3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]cyclopropanecarboxamide;N-[6-[[6-(2-hydroxyethylcarbamoylamino)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide;N-[6-[[6-(3-hydroxypropanoylamino)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide;N-[6-[[6-(3-methoxypropanoylamino)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide
CID 157424263
N-[6-[1-[6-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide
CID 59233166
N-[6-[difluoro-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide
CID 59233261
4-[3-[[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-difluoromethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-N-methylbenzamide
CID 59233265
N-[6-[1-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide;N-[6-[1-[6-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide;N-[6-[1-[6-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide;N-[6-[1-[6-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide
CID 160779058

Frequently Asked Questions

What is the IUPAC name of CID 159867427?
The IUPAC name of CID 159867427 (CID 159867427) is not available.
What is the SMILES notation for CID 159867427?
The canonical SMILES for CID 159867427 is C=C=C.O=C(Nc1cn2nc(Sc3nnc4ccc(-c5nn[nH]n5)cn34)ccc2n1)C1CC1.S=c1[nH]nc2ccc(-c3nn[nH]n3)cn12.[B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[C-]#[N+]c1ccc2n[nH]c(=S)n2c1.
What is the InChIKey of CID 159867427?
The InChIKey is HPSCTVWXPOVVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N11OS.C7H5N7S.C7H4N4S.C3H4.B38/c29-16(9-1-2-9)19-11-8-28-12(18-11)5-6-14(24-28)30-17-23-20-13-4-3-10(7-27(13)17)15-21-25-26-22-15;15-7-11-8-5-2-1-4(3-14(5)7)6-9-12-13-10-6;1-8-5-2-3-6-9-10-7(12)11(6)4-5;1-3-2;1-21(2)31(22(3)4)36(32(23(5)6)24(7)8)38(35(29(17)18)30(19)20)37(33(25(9)10)26(11)12)34(27(13)14)28(15)16/h3-9H,1-2H2,(H,19,29)(H,21,22,25,26);1-3H,(H,11,15)(H,9,10,12,13);2-4H,(H,10,12);1-2H2;.
What are the key properties of CID 159867427?
CID 159867427 has a molecular weight of 1265.79 g/mol, XLogP of -9.55, 23 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159867427 is sourced from PubChem (CID 159867427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).