CID 89304345

C25H31BN6O3 — CID 89304345

IUPAC—
SMILES[B]c1cc(-c2nc(N3CC4CN(C(=O)OC(C)(C)C)CC4C3)nc3c2ncn3CC)ccc1OC
InChIInChI=1S/C25H31BN6O3/c1-6-30-14-27-21-20(15-7-8-19(34-5)18(26)9-15)28-23(29-22(21)30)31-10-16-12-32(13-17(16)11-31)24(33)35-25(2,3)4/h7-9,14,16-17H,6,10-13H2,1-5H3
InChIKeyKSXFNJGDEJXAEN-UHFFFAOYSA-N
MW474.37 g/mol
LogP2.62
Rot. Bonds4

About CID 89304345

CID 89304345 (PubChem CID 89304345) has the molecular formula C25H31BN6O3 and a molecular weight of 474.37 g/mol.

Molecular Properties

Compound NameCID 89304345
PubChem CID89304345
Molecular FormulaC25H31BN6O3
Molecular Weight474.37 g/mol
Exact Mass474.26
IUPAC Name—
SMILES[B]c1cc(-c2nc(N3CC4CN(C(=O)OC(C)(C)C)CC4C3)nc3c2ncn3CC)ccc1OC
InChIInChI=1S/C25H31BN6O3/c1-6-30-14-27-21-20(15-7-8-19(34-5)18(26)9-15)28-23(29-22(21)30)31-10-16-12-32(13-17(16)11-31)24(33)35-25(2,3)4/h7-9,14,16-17H,6,10-13H2,1-5H3
InChIKeyKSXFNJGDEJXAEN-UHFFFAOYSA-N
XLogP2.62
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.37
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[1-[6-(3-bromo-4-methoxyphenyl)-9-ethylpurin-2-yl]piperidin-4-yl]methyl]carbamate
CID 123679986
tert-butyl (3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 124585586
CID 89304379
CID 89304379
tert-butyl 2-(5-formylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;methoxyethane
CID 143330902
tert-butyl 5-[6-[3-[ethyl(hydroxy)carbamoyl]-4-methoxyphenyl]-9-(oxan-2-yl)purin-2-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 89287964
tert-butyl 2-(2-methoxypyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 155277239
tert-butyl 2-(6-fluoroquinazolin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 162718984
tert-butyl 4-[[[6-(3-bromo-4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]amino]methyl]piperidine-1-carboxylate
CID 71118101
tert-butyl 2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 74946314
tert-butyl (3aR,6aR)-2-(5-propan-2-yloxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 169123422
tert-butyl 3-[[9-ethyl-2-[[(2R,3S)-2-hydroxypentan-3-yl]amino]purin-6-yl]amino]-4-fluoropyrrolidine-1-carboxylate
CID 171802383
tert-butyl (3aR,6aS)-2-[4-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130187356

Frequently Asked Questions

What is the IUPAC name of CID 89304345?
The IUPAC name of CID 89304345 (CID 89304345) is not available.
What is the SMILES notation for CID 89304345?
The canonical SMILES for CID 89304345 is [B]c1cc(-c2nc(N3CC4CN(C(=O)OC(C)(C)C)CC4C3)nc3c2ncn3CC)ccc1OC.
What is the InChIKey of CID 89304345?
The InChIKey is KSXFNJGDEJXAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BN6O3/c1-6-30-14-27-21-20(15-7-8-19(34-5)18(26)9-15)28-23(29-22(21)30)31-10-16-12-32(13-17(16)11-31)24(33)35-25(2,3)4/h7-9,14,16-17H,6,10-13H2,1-5H3.
What are the key properties of CID 89304345?
CID 89304345 has a molecular weight of 474.37 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89304345 is sourced from PubChem (CID 89304345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).