CID 71148289

C20H26BN6O — CID 71148289

IUPAC—
SMILESC[B]c1cnn2c(NCc3cccnc3)cc(N3CCCC[C@H]3CCO)nc12
InChIInChI=1S/C20H26BN6O/c1-21-17-14-24-27-18(23-13-15-5-4-8-22-12-15)11-19(25-20(17)27)26-9-3-2-6-16(26)7-10-28/h4-5,8,11-12,14,16,23,28H,2-3,6-7,9-10,13H2,1H3/t16-/m0/s1
InChIKeyMPEVXUNMGHDXPN-INIZCTEOSA-N
MW377.28 g/mol
LogP1.86
Rot. Bonds7

About CID 71148289

CID 71148289 (PubChem CID 71148289) has the molecular formula C20H26BN6O and a molecular weight of 377.28 g/mol.

Molecular Properties

Compound NameCID 71148289
PubChem CID71148289
Molecular FormulaC20H26BN6O
Molecular Weight377.28 g/mol
Exact Mass377.23
IUPAC Name—
SMILESC[B]c1cnn2c(NCc3cccnc3)cc(N3CCCC[C@H]3CCO)nc12
InChIInChI=1S/C20H26BN6O/c1-21-17-14-24-27-18(23-13-15-5-4-8-22-12-15)11-19(25-20(17)27)26-9-3-2-6-16(26)7-10-28/h4-5,8,11-12,14,16,23,28H,2-3,6-7,9-10,13H2,1H3/t16-/m0/s1
InChIKeyMPEVXUNMGHDXPN-INIZCTEOSA-N
XLogP1.86
TPSA78.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.28
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 163608231
CID 163608231
2-[(2R)-1-[3-bromo-7-[(1-methylpyrimidin-1-ium-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
CID 90046008
CID 70878905
CID 70878905
3-bromo-N-(pyridin-3-ylmethyl)-5-(2-pyridin-3-ylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21067166
CID 89298178
CID 89298178
ethanol;3-ethyl-5-piperidin-1-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 145499610
[1-[3-bromo-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol
CID 90046007
2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethyl N-methylcarbamate
CID 175873921
2-[1-[7-[[6-(4,4-dimethoxybutoxy)-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
CID 171070471
3-bromo-5-piperidin-1-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethane;pyridine
CID 143440446
3-ethyl-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-5-[(2S)-2-(2-methoxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 144762830
(E)-4-[2-[2-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoic acid
CID 175886700

Frequently Asked Questions

What is the IUPAC name of CID 71148289?
The IUPAC name of CID 71148289 (CID 71148289) is not available.
What is the SMILES notation for CID 71148289?
The canonical SMILES for CID 71148289 is C[B]c1cnn2c(NCc3cccnc3)cc(N3CCCC[C@H]3CCO)nc12.
What is the InChIKey of CID 71148289?
The InChIKey is MPEVXUNMGHDXPN-INIZCTEOSA-N. The full InChI is InChI=1S/C20H26BN6O/c1-21-17-14-24-27-18(23-13-15-5-4-8-22-12-15)11-19(25-20(17)27)26-9-3-2-6-16(26)7-10-28/h4-5,8,11-12,14,16,23,28H,2-3,6-7,9-10,13H2,1H3/t16-/m0/s1.
What are the key properties of CID 71148289?
CID 71148289 has a molecular weight of 377.28 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71148289 is sourced from PubChem (CID 71148289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).