CID 166125008

C35H44BF2N4O6 — CID 166125008

IUPAC—
SMILESC#CO.CC1COCCC1(C)c1cc([B]OC(C)(C)C(C)(C)O)c[nH]c1=O.FC(F)c1nc(N2CCCC2)c2oc3ccccc3c2n1
InChIInChI=1S/C18H29BNO4.C15H13F2N3O.C2H2O/c1-12-11-23-8-7-18(12,6)14-9-13(10-20-15(14)21)19-24-17(4,5)16(2,3)22;16-13(17)14-18-11-9-5-1-2-6-10(9)21-12(11)15(19-14)20-7-3-4-8-20;1-2-3/h9-10,12,22H,7-8,11H2,1-6H3,(H,20,21);1-2,5-6,13H,3-4,7-8H2;1,3H
InChIKeyVXHZMYVFOKNEQS-UHFFFAOYSA-N
MW665.57 g/mol
LogP5.36
Rot. Bonds7

About CID 166125008

CID 166125008 (PubChem CID 166125008) has the molecular formula C35H44BF2N4O6 and a molecular weight of 665.57 g/mol.

Molecular Properties

Compound NameCID 166125008
PubChem CID166125008
Molecular FormulaC35H44BF2N4O6
Molecular Weight665.57 g/mol
Exact Mass665.33
IUPAC Name—
SMILESC#CO.CC1COCCC1(C)c1cc([B]OC(C)(C)C(C)(C)O)c[nH]c1=O.FC(F)c1nc(N2CCCC2)c2oc3ccccc3c2n1
InChIInChI=1S/C18H29BNO4.C15H13F2N3O.C2H2O/c1-12-11-23-8-7-18(12,6)14-9-13(10-20-15(14)21)19-24-17(4,5)16(2,3)22;16-13(17)14-18-11-9-5-1-2-6-10(9)21-12(11)15(19-14)20-7-3-4-8-20;1-2-3/h9-10,12,22H,7-8,11H2,1-6H3,(H,20,21);1-2,5-6,13H,3-4,7-8H2;1,3H
InChIKeyVXHZMYVFOKNEQS-UHFFFAOYSA-N
XLogP5.36
TPSA133.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.57
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-(3-morpholinopropyl)benzofuro[3,2-d]pyrimidin-4-amine hydrochloride
CID 6602794
2-ethyl-N-(furan-2-ylmethyl)benzofuro[3,2-d]pyrimidin-4-amine hydrochloride
CID 6602802
2-methyl-N-(2-morpholinoethyl)benzofuro[3,2-d]pyrimidin-4-amine hydrochloride
CID 6603370
1-(2-Phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 664012
N-(furan-2-ylmethyl)-2-methyl[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 664442
2-ethyl-N-(2-morpholinoethyl)benzofuro[3,2-d]pyrimidin-4-amine hydrochloride
CID 6603544
3-[(2-Phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]propan-1-ol
CID 2014032
2-ethyl-N-[3-(morpholin-4-yl)propyl][1]benzofuro[3,2-d]pyrimidin-4-amine
CID 664209
2-methyl-N-(tetrahydrofuran-2-ylmethyl)[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 663798
2-ethyl-N-((tetrahydrofuran-2-yl)methyl)benzofuro[3,2-d]pyrimidin-4-amine hydrochloride
CID 6602804
1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-(4-fluorobenzyl)piperidine-3-carboxamide
CID 49660163
N-(4-Fluorobenzyl)-4-(1-pyrrolidinyl)[1]benzofuro[3,2-D]pyrimidine-2-carboxamide
CID 53108037

Frequently Asked Questions

What is the IUPAC name of CID 166125008?
The IUPAC name of CID 166125008 (CID 166125008) is not available.
What is the SMILES notation for CID 166125008?
The canonical SMILES for CID 166125008 is C#CO.CC1COCCC1(C)c1cc([B]OC(C)(C)C(C)(C)O)c[nH]c1=O.FC(F)c1nc(N2CCCC2)c2oc3ccccc3c2n1.
What is the InChIKey of CID 166125008?
The InChIKey is VXHZMYVFOKNEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BNO4.C15H13F2N3O.C2H2O/c1-12-11-23-8-7-18(12,6)14-9-13(10-20-15(14)21)19-24-17(4,5)16(2,3)22;16-13(17)14-18-11-9-5-1-2-6-10(9)21-12(11)15(19-14)20-7-3-4-8-20;1-2-3/h9-10,12,22H,7-8,11H2,1-6H3,(H,20,21);1-2,5-6,13H,3-4,7-8H2;1,3H.
What are the key properties of CID 166125008?
CID 166125008 has a molecular weight of 665.57 g/mol, XLogP of 5.36, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166125008 is sourced from PubChem (CID 166125008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).