CID 140867290

C28H38BN6O5 — CID 140867290

IUPAC—
SMILESC[C@H](Nc1ncc2c(n1)N([C@H](C)COC1CCCCO1)C(=O)OC2)c1ccc(CN2CCN([B]C=O)CC2)cc1
InChIInChI=1S/C28H38BN6O5/c1-20(17-39-25-5-3-4-14-38-25)35-26-24(18-40-28(35)37)15-30-27(32-26)31-21(2)23-8-6-22(7-9-23)16-33-10-12-34(13-11-33)29-19-36/h6-9,15,19-21,25H,3-5,10-14,16-18H2,1-2H3,(H,30,31,32)/t20-,21+,25?/m1/s1
InChIKeySCIHOFNDKDYRCF-GJAAFAAWSA-N
MW549.46 g/mol
LogP2.96
Rot. Bonds11

About CID 140867290

CID 140867290 (PubChem CID 140867290) has the molecular formula C28H38BN6O5 and a molecular weight of 549.46 g/mol.

Molecular Properties

Compound NameCID 140867290
PubChem CID140867290
Molecular FormulaC28H38BN6O5
Molecular Weight549.46 g/mol
Exact Mass549.30
IUPAC Name—
SMILESC[C@H](Nc1ncc2c(n1)N([C@H](C)COC1CCCCO1)C(=O)OC2)c1ccc(CN2CCN([B]C=O)CC2)cc1
InChIInChI=1S/C28H38BN6O5/c1-20(17-39-25-5-3-4-14-38-25)35-26-24(18-40-28(35)37)15-30-27(32-26)31-21(2)23-8-6-22(7-9-23)16-33-10-12-34(13-11-33)29-19-36/h6-9,15,19-21,25H,3-5,10-14,16-18H2,1-2H3,(H,30,31,32)/t20-,21+,25?/m1/s1
InChIKeySCIHOFNDKDYRCF-GJAAFAAWSA-N
XLogP2.96
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.46
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 140867267
CID 140867267
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-(piperazin-1-ylmethyl)phenyl]ethylamino]-1-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 146234127
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-(chloromethyl)phenyl]ethylamino]-1-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 146216143
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
7-[1-[4-(1-chloro-2-cyclopropylethyl)phenyl]ethylamino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 146442614
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
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
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
7-[[(1S)-1-[4-[cyclobutyl-(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 166925985

Frequently Asked Questions

What is the IUPAC name of CID 140867290?
The IUPAC name of CID 140867290 (CID 140867290) is not available.
What is the SMILES notation for CID 140867290?
The canonical SMILES for CID 140867290 is C[C@H](Nc1ncc2c(n1)N([C@H](C)COC1CCCCO1)C(=O)OC2)c1ccc(CN2CCN([B]C=O)CC2)cc1.
What is the InChIKey of CID 140867290?
The InChIKey is SCIHOFNDKDYRCF-GJAAFAAWSA-N. The full InChI is InChI=1S/C28H38BN6O5/c1-20(17-39-25-5-3-4-14-38-25)35-26-24(18-40-28(35)37)15-30-27(32-26)31-21(2)23-8-6-22(7-9-23)16-33-10-12-34(13-11-33)29-19-36/h6-9,15,19-21,25H,3-5,10-14,16-18H2,1-2H3,(H,30,31,32)/t20-,21+,25?/m1/s1.
What are the key properties of CID 140867290?
CID 140867290 has a molecular weight of 549.46 g/mol, XLogP of 2.96, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140867290 is sourced from PubChem (CID 140867290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).