CID 88896400

C22H33BN8O — CID 88896400

IUPAC—
SMILES[B]N1CC[C@@H](Nc2nc(Nc3cc(C(=O)NC)ccc3C)nc(N(C)CC(C)(C)C)n2)C1
InChIInChI=1S/C22H33BN8O/c1-14-7-8-15(18(32)24-5)11-17(14)26-20-27-19(25-16-9-10-31(23)12-16)28-21(29-20)30(6)13-22(2,3)4/h7-8,11,16H,9-10,12-13H2,1-6H3,(H,24,32)(H2,25,26,27,28,29)/t16-/m1/s1
InChIKeyGNKLBCYFHPHOPT-MRXNPFEDSA-N
MW436.37 g/mol
LogP2.34
Rot. Bonds7

About CID 88896400

CID 88896400 (PubChem CID 88896400) has the molecular formula C22H33BN8O and a molecular weight of 436.37 g/mol.

Molecular Properties

Compound NameCID 88896400
PubChem CID88896400
Molecular FormulaC22H33BN8O
Molecular Weight436.37 g/mol
Exact Mass436.29
IUPAC Name—
SMILES[B]N1CC[C@@H](Nc2nc(Nc3cc(C(=O)NC)ccc3C)nc(N(C)CC(C)(C)C)n2)C1
InChIInChI=1S/C22H33BN8O/c1-14-7-8-15(18(32)24-5)11-17(14)26-20-27-19(25-16-9-10-31(23)12-16)28-21(29-20)30(6)13-22(2,3)4/h7-8,11,16H,9-10,12-13H2,1-6H3,(H,24,32)(H2,25,26,27,28,29)/t16-/m1/s1
InChIKeyGNKLBCYFHPHOPT-MRXNPFEDSA-N
XLogP2.34
TPSA98.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.37
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide
CID 59913157
3-[[4-[(1-benzylpyrrolidin-3-yl)amino]-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide
CID 20800336
3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide;methane
CID 162183007
tert-butyl 3-[[4-[2,2-dimethylpropyl(methyl)amino]-5-isocyano-6-[2-methyl-5-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 58928533
3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[(1,1-dioxothiolan-3-yl)amino]-1,3,5-triazin-2-yl]amino]-N-ethoxy-4-methylbenzamide
CID 10118111
methyl 3-[[4-chloro-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzoate
CID 11383347
3-[[5-cyano-2-(cyclopentylamino)-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-2-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[4-[2,2-dimethylpropyl(methyl)amino]-5-ethynyl-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-2-yl]amino]-N,4-dimethylbenzamide
CID 91074961
3-[[3-cyano-6-(cyclopentylamino)-4-[2,2-dimethylpropyl(methyl)amino]-2-pyridinyl]amino]-N,4-dimethylbenzamide
CID 59082086
3-[[4-(1,4-diazepan-1-yl)-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide
CID 11786421
3-[[4-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-6-[methyl(2-methylpropyl)amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide;methane
CID 158738569
3-[[5-bromo-2-(dimethylamino)-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide
CID 71171304
4-methyl-3-[[4-[methyl(2-methylpropyl)amino]-6-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide
CID 20800458

Frequently Asked Questions

What is the IUPAC name of CID 88896400?
The IUPAC name of CID 88896400 (CID 88896400) is not available.
What is the SMILES notation for CID 88896400?
The canonical SMILES for CID 88896400 is [B]N1CC[C@@H](Nc2nc(Nc3cc(C(=O)NC)ccc3C)nc(N(C)CC(C)(C)C)n2)C1.
What is the InChIKey of CID 88896400?
The InChIKey is GNKLBCYFHPHOPT-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H33BN8O/c1-14-7-8-15(18(32)24-5)11-17(14)26-20-27-19(25-16-9-10-31(23)12-16)28-21(29-20)30(6)13-22(2,3)4/h7-8,11,16H,9-10,12-13H2,1-6H3,(H,24,32)(H2,25,26,27,28,29)/t16-/m1/s1.
What are the key properties of CID 88896400?
CID 88896400 has a molecular weight of 436.37 g/mol, XLogP of 2.34, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88896400 is sourced from PubChem (CID 88896400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).