CID 159149929

C64H79BN20NaO8 — CID 159149929

IUPAC—
SMILESCC(C)(C)OC(=O)N1CCO[C@H](Cn2cc(Cc3ncnc(N4CCN(c5ncc(C(=O)c6ccccc6)cn5)CC4)n3)cn2)C1.CC(C)(C)OC(=O)N1CCO[C@H](Cn2cc(Cc3ncnc(N4CCN(c5ncc(C(O)c6ccccc6)cn5)CC4)n3)cn2)C1.[B].[H-].[Na+]
InChIInChI=1S/C32H40N10O4.C32H38N10O4.B.Na.H/c2*1-32(2,3)46-31(44)41-13-14-45-26(20-41)21-42-19-23(16-37-42)15-27-35-22-36-30(38-27)40-11-9-39(10-12-40)29-33-17-25(18-34-29)28(43)24-7-5-4-6-8-24;;;/h4-8,16-19,22,26,28,43H,9-15,20-21H2,1-3H3;4-8,16-19,22,26H,9-15,20-21H2,1-3H3;;;/q;;;+1;-1/t26-,28?;26-;;;/m00.../s1
InChIKeyRAMHFTDJMXDVKL-UOSDTZEUSA-N
MW1290.27 g/mol
LogP1.87
Rot. Bonds16

About CID 159149929

CID 159149929 (PubChem CID 159149929) has the molecular formula C64H79BN20NaO8 and a molecular weight of 1290.27 g/mol.

Molecular Properties

Compound NameCID 159149929
PubChem CID159149929
Molecular FormulaC64H79BN20NaO8
Molecular Weight1290.27 g/mol
Exact Mass1289.64
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CCO[C@H](Cn2cc(Cc3ncnc(N4CCN(c5ncc(C(=O)c6ccccc6)cn5)CC4)n3)cn2)C1.CC(C)(C)OC(=O)N1CCO[C@H](Cn2cc(Cc3ncnc(N4CCN(c5ncc(C(O)c6ccccc6)cn5)CC4)n3)cn2)C1.[B].[H-].[Na+]
InChIInChI=1S/C32H40N10O4.C32H38N10O4.B.Na.H/c2*1-32(2,3)46-31(44)41-13-14-45-26(20-41)21-42-19-23(16-37-42)15-27-35-22-36-30(38-27)40-11-9-39(10-12-40)29-33-17-25(18-34-29)28(43)24-7-5-4-6-8-24;;;/h4-8,16-19,22,26,28,43H,9-15,20-21H2,1-3H3;4-8,16-19,22,26H,9-15,20-21H2,1-3H3;;;/q;;;+1;-1/t26-,28?;26-;;;/m00.../s1
InChIKeyRAMHFTDJMXDVKL-UOSDTZEUSA-N
XLogP1.87
TPSA292.34 Ų
H-Bond Donors1
H-Bond Acceptors26
Rotatable Bonds16
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001290.27
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[[4-[[4-[4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl (2S)-2-[[4-[(4-chloro-1,3,5-triazin-2-yl)methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;phenyl-(2-piperidin-1-ylpyrimidin-5-yl)methanone
CID 158182396
magnesium;sodium;benzene;tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;tert-butyl (2S)-2-[[4-[(4-chloro-1,3,5-triazin-2-yl)methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;methane;N-methoxymethanamine;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid;oxolane;phenyl-(2-piperidin-1-ylpyrimidin-5-yl)methanone;piperidine;bromide;hydroxide;hydrochloride
CID 158250797
CID 160428679
CID 160428679
CID 160484348
CID 160484348
tert-butyl (2S)-2-[[4-[[4-[4-[5-[hydroxy(phenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;[2-[4-[4-[[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]methyl]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanol;hydrochloride
CID 160957123
tert-butyl (2S)-2-[[4-[[4-[4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate
CID 158182397
tert-butyl (2S)-2-[[4-[[4-[4-[5-[hydroxy(phenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate
CID 159149930

Frequently Asked Questions

What is the IUPAC name of CID 159149929?
The IUPAC name of CID 159149929 (CID 159149929) is not available.
What is the SMILES notation for CID 159149929?
The canonical SMILES for CID 159149929 is CC(C)(C)OC(=O)N1CCO[C@H](Cn2cc(Cc3ncnc(N4CCN(c5ncc(C(=O)c6ccccc6)cn5)CC4)n3)cn2)C1.CC(C)(C)OC(=O)N1CCO[C@H](Cn2cc(Cc3ncnc(N4CCN(c5ncc(C(O)c6ccccc6)cn5)CC4)n3)cn2)C1.[B].[H-].[Na+].
What is the InChIKey of CID 159149929?
The InChIKey is RAMHFTDJMXDVKL-UOSDTZEUSA-N. The full InChI is InChI=1S/C32H40N10O4.C32H38N10O4.B.Na.H/c2*1-32(2,3)46-31(44)41-13-14-45-26(20-41)21-42-19-23(16-37-42)15-27-35-22-36-30(38-27)40-11-9-39(10-12-40)29-33-17-25(18-34-29)28(43)24-7-5-4-6-8-24;;;/h4-8,16-19,22,26,28,43H,9-15,20-21H2,1-3H3;4-8,16-19,22,26H,9-15,20-21H2,1-3H3;;;/q;;;+1;-1/t26-,28?;26-;;;/m00.../s1.
What are the key properties of CID 159149929?
CID 159149929 has a molecular weight of 1290.27 g/mol, XLogP of 1.87, 16 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159149929 is sourced from PubChem (CID 159149929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).