CID 140867267

C22H26BF2N6O3 — CID 140867267

IUPAC—
SMILESC[C@H](Nc1ncc2c(n1)N(CC(F)F)C(=O)OC2)c1ccc(CN2CCN([B]C=O)CC2)cc1
InChIInChI=1S/C22H26BF2N6O3/c1-15(17-4-2-16(3-5-17)11-29-6-8-30(9-7-29)23-14-32)27-21-26-10-18-13-34-22(33)31(12-19(24)25)20(18)28-21/h2-5,10,14-15,19H,6-9,11-13H2,1H3,(H,26,27,28)/t15-/m0/s1
InChIKeyCEWBFODXIVCASQ-HNNXBMFYSA-N
MW471.30 g/mol
LogP2.30
Rot. Bonds9

About CID 140867267

CID 140867267 (PubChem CID 140867267) has the molecular formula C22H26BF2N6O3 and a molecular weight of 471.30 g/mol.

Molecular Properties

Compound NameCID 140867267
PubChem CID140867267
Molecular FormulaC22H26BF2N6O3
Molecular Weight471.30 g/mol
Exact Mass471.21
IUPAC Name—
SMILESC[C@H](Nc1ncc2c(n1)N(CC(F)F)C(=O)OC2)c1ccc(CN2CCN([B]C=O)CC2)cc1
InChIInChI=1S/C22H26BF2N6O3/c1-15(17-4-2-16(3-5-17)11-29-6-8-30(9-7-29)23-14-32)27-21-26-10-18-13-34-22(33)31(12-19(24)25)20(18)28-21/h2-5,10,14-15,19H,6-9,11-13H2,1H3,(H,26,27,28)/t15-/m0/s1
InChIKeyCEWBFODXIVCASQ-HNNXBMFYSA-N
XLogP2.30
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.30
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 140867290
CID 140867290
tert-butyl 4-[[4-[(1S)-1-[[1-(2-methylpropyl)-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate
CID 126540302
tert-butyl 4-[[4-[1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]methyl]piperazine-1-carboxylate
CID 126540328
7-[1-[4-(piperazin-1-ylmethyl)phenyl]ethylamino]-1-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 146234127
1-[(2R)-1-hydroxypropan-2-yl]-7-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 126540353
7-[1-[4-(chloromethyl)phenyl]ethylamino]-1-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 146216143
7-[1-[4-(1-chloro-2-cyclopropylethyl)phenyl]ethylamino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 146442614
7-[1-[4-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)phenyl]ethylamino]-1-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 145240067
2-[[4-[1-[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]-2-methylpropyl]piperazin-1-yl]methyl]prop-2-enal
CID 166926238
4-[[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]methyl-methylamino]piperidine-1-carboxylic acid
CID 146216170
1-ethyl-7-[[(1S)-1-[3-fluoro-4-(hydroxymethyl)phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 126540022
7-[[(1S)-1-[4-[(1S)-2-cyclopropyl-1-(4-prop-2-enylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 175905428

Frequently Asked Questions

What is the IUPAC name of CID 140867267?
The IUPAC name of CID 140867267 (CID 140867267) is not available.
What is the SMILES notation for CID 140867267?
The canonical SMILES for CID 140867267 is C[C@H](Nc1ncc2c(n1)N(CC(F)F)C(=O)OC2)c1ccc(CN2CCN([B]C=O)CC2)cc1.
What is the InChIKey of CID 140867267?
The InChIKey is CEWBFODXIVCASQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H26BF2N6O3/c1-15(17-4-2-16(3-5-17)11-29-6-8-30(9-7-29)23-14-32)27-21-26-10-18-13-34-22(33)31(12-19(24)25)20(18)28-21/h2-5,10,14-15,19H,6-9,11-13H2,1H3,(H,26,27,28)/t15-/m0/s1.
What are the key properties of CID 140867267?
CID 140867267 has a molecular weight of 471.30 g/mol, XLogP of 2.30, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140867267 is sourced from PubChem (CID 140867267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).