CID 89304379

C23H29BN6O3 — CID 89304379

IUPAC—
SMILES[B]c1cc(-c2nc(NCC3CCN(C(=O)OC(C)(C)C)CC3)nc3nc[nH]c23)ccc1OC
InChIInChI=1S/C23H29BN6O3/c1-23(2,3)33-22(31)30-9-7-14(8-10-30)12-25-21-28-18(19-20(29-21)27-13-26-19)15-5-6-17(32-4)16(24)11-15/h5-6,11,13-14H,7-10,12H2,1-4H3,(H2,25,26,27,28,29)
InChIKeyILZHRVAOVHTJCO-UHFFFAOYSA-N
MW448.34 g/mol
LogP2.88
Rot. Bonds5

About CID 89304379

CID 89304379 (PubChem CID 89304379) has the molecular formula C23H29BN6O3 and a molecular weight of 448.34 g/mol.

Molecular Properties

Compound NameCID 89304379
PubChem CID89304379
Molecular FormulaC23H29BN6O3
Molecular Weight448.34 g/mol
Exact Mass448.24
IUPAC Name—
SMILES[B]c1cc(-c2nc(NCC3CCN(C(=O)OC(C)(C)C)CC3)nc3nc[nH]c23)ccc1OC
InChIInChI=1S/C23H29BN6O3/c1-23(2,3)33-22(31)30-9-7-14(8-10-30)12-25-21-28-18(19-20(29-21)27-13-26-19)15-5-6-17(32-4)16(24)11-15/h5-6,11,13-14H,7-10,12H2,1-4H3,(H2,25,26,27,28,29)
InChIKeyILZHRVAOVHTJCO-UHFFFAOYSA-N
XLogP2.88
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.34
LogP ≤ 52.88
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

tert-butyl 4-[[[6-(3-bromo-4-methoxyphenyl)-9-(oxan-2-yl)purin-2-yl]amino]methyl]piperidine-1-carboxylate
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tert-butyl (3R)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97176279
tert-butyl (3S)-3-[[(4-naphthalen-2-ylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 91180125
tert-butyl 4-[3-(6-amino-7H-purin-2-yl)propoxymethyl]piperidine-1-carboxylate
CID 172830341
tert-butyl 4-[[(5-amino-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 53255819
tert-butyl (3S)-3-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97171184
tert-butyl 4-[(4-bromoanilino)methyl]piperidine-1-carboxylate
CID 57355338
CID 89304345
CID 89304345
tert-butyl 4-[[5-(4-acetamidophenyl)pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 25103232
tert-butyl 4-[[5-(4-methoxycarbonylphenyl)pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 69051857
tert-butyl 4-[[5-(2-chloropyrimidin-4-yl)-2-methoxyphenyl]methylamino]piperidine-1-carboxylate
CID 86603291
tert-butyl 4-[[[5-(1H-indol-6-ylamino)-3-pyridinyl]amino]methyl]piperidine-1-carboxylate
CID 163576630

Frequently Asked Questions

What is the IUPAC name of CID 89304379?
The IUPAC name of CID 89304379 (CID 89304379) is not available.
What is the SMILES notation for CID 89304379?
The canonical SMILES for CID 89304379 is [B]c1cc(-c2nc(NCC3CCN(C(=O)OC(C)(C)C)CC3)nc3nc[nH]c23)ccc1OC.
What is the InChIKey of CID 89304379?
The InChIKey is ILZHRVAOVHTJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BN6O3/c1-23(2,3)33-22(31)30-9-7-14(8-10-30)12-25-21-28-18(19-20(29-21)27-13-26-19)15-5-6-17(32-4)16(24)11-15/h5-6,11,13-14H,7-10,12H2,1-4H3,(H2,25,26,27,28,29).
What are the key properties of CID 89304379?
CID 89304379 has a molecular weight of 448.34 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89304379 is sourced from PubChem (CID 89304379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).