CID 169427147

C31H52BN6 — CID 169427147

IUPAC—
SMILESCC.CC.CC.CC.CC.CCNc1cccc(-c2nn3ccccc3c2-c2ccnc(NCC)n2)c1.[B]
InChIInChI=1S/C21H22N6.5C2H6.B/c1-3-22-16-9-7-8-15(14-16)20-19(18-10-5-6-13-27(18)26-20)17-11-12-24-21(25-17)23-4-2;5*1-2;/h5-14,22H,3-4H2,1-2H3,(H,23,24,25);5*1-2H3;
InChIKeyTUNBXKDYIFIIBE-UHFFFAOYSA-N
MW519.61 g/mol
LogP9.07
Rot. Bonds6

About CID 169427147

CID 169427147 (PubChem CID 169427147) has the molecular formula C31H52BN6 and a molecular weight of 519.61 g/mol.

Molecular Properties

Compound NameCID 169427147
PubChem CID169427147
Molecular FormulaC31H52BN6
Molecular Weight519.61 g/mol
Exact Mass519.43
IUPAC Name—
SMILESCC.CC.CC.CC.CC.CCNc1cccc(-c2nn3ccccc3c2-c2ccnc(NCC)n2)c1.[B]
InChIInChI=1S/C21H22N6.5C2H6.B/c1-3-22-16-9-7-8-15(14-16)20-19(18-10-5-6-13-27(18)26-20)17-11-12-24-21(25-17)23-4-2;5*1-2;/h5-14,22H,3-4H2,1-2H3,(H,23,24,25);5*1-2H3;
InChIKeyTUNBXKDYIFIIBE-UHFFFAOYSA-N
XLogP9.07
TPSA67.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.61
LogP ≤ 59.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Decoglurant
CID 71533696
N6,N6-dimethyl-N4-[1-(phenylmethyl)-5-indazolyl]pyrido[3,4-d]pyrimidine-4,6-diamine
CID 6603857
Unc569
CID 53355503
Pyrazolo[1,5-b]pyridazine deriv. 20
CID 6539362
Pyrazolo[1,5-b]pyridazine deriv. 34
CID 6539376
Pyrazolo[1,5-b]pyridazine deriv. 35
CID 6539377
Pyrazolo[1,5-b]pyridazine deriv. 36
CID 6539378
Pyrazolo[1,5-b]pyridazine deriv. 37
CID 6539379
N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine
CID 70984064
1-[3-(2-Methylpyridin-4-Yl)-1~{h}-Pyrazolo[4,3-C]pyridin-6-Yl]-3-(Phenylmethyl)urea
CID 71555247
3-[4-[2-(4-piperidin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 155570099
4-[1-(but-3-en-1-yl)-1H-pyrazol-4-yl]-N-[4-(piperidin-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 155570100

Frequently Asked Questions

What is the IUPAC name of CID 169427147?
The IUPAC name of CID 169427147 (CID 169427147) is not available.
What is the SMILES notation for CID 169427147?
The canonical SMILES for CID 169427147 is CC.CC.CC.CC.CC.CCNc1cccc(-c2nn3ccccc3c2-c2ccnc(NCC)n2)c1.[B].
What is the InChIKey of CID 169427147?
The InChIKey is TUNBXKDYIFIIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6.5C2H6.B/c1-3-22-16-9-7-8-15(14-16)20-19(18-10-5-6-13-27(18)26-20)17-11-12-24-21(25-17)23-4-2;5*1-2;/h5-14,22H,3-4H2,1-2H3,(H,23,24,25);5*1-2H3;.
What are the key properties of CID 169427147?
CID 169427147 has a molecular weight of 519.61 g/mol, XLogP of 9.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169427147 is sourced from PubChem (CID 169427147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).