(7R)-2-chloro-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one;(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(1H-pyrazol-4-yl)-7H-pteridin-6-one;1H-pyrazol-4-ylboronic acid

C34H46BClN12O4 — CID 159415558

IUPAC(7R)-2-chloro-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one;(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(1H-pyrazol-4-yl)-7H-pteridin-6-one;1H-pyrazol-4-ylboronic acid
SMILESCC[C@@H]1C(=O)N(C)c2cnc(-c3cn[nH]c3)nc2N1C1CCCC1.CC[C@@H]1C(=O)N(C)c2cnc(Cl)nc2N1C1CCCC1.OB(O)c1cn[nH]c1
InChIInChI=1S/C17H22N6O.C14H19ClN4O.C3H5BN2O2/c1-3-13-17(24)22(2)14-10-18-15(11-8-19-20-9-11)21-16(14)23(13)12-6-4-5-7-12;1-3-10-13(20)18(2)11-8-16-14(15)17-12(11)19(10)9-6-4-5-7-9;7-4(8)3-1-5-6-2-3/h8-10,12-13H,3-7H2,1-2H3,(H,19,20);8-10H,3-7H2,1-2H3;1-2,7-8H,(H,5,6)/t13-;10-;/m11./s1
InChIKeyLPCUDIGVCFCIHD-VFQONQGVSA-N
MW733.09 g/mol
LogP3.09
Rot. Bonds6

About (7R)-2-chloro-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one;(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(1H-pyrazol-4-yl)-7H-pteridin-6-one;1H-pyrazol-4-ylboronic acid

(7R)-2-chloro-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one;(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(1H-pyrazol-4-yl)-7H-pteridin-6-one;1H-pyrazol-4-ylboronic acid (PubChem CID 159415558) has the molecular formula C34H46BClN12O4 and a molecular weight of 733.09 g/mol. Its IUPAC name is (7R)-2-chloro-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one;(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(1H-pyrazol-4-yl)-7H-pteridin-6-one;1H-pyrazol-4-ylboronic acid.

Molecular Properties

Compound Name(7R)-2-chloro-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one;(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(1H-pyrazol-4-yl)-7H-pteridin-6-one;1H-pyrazol-4-ylboronic acid
PubChem CID159415558
Molecular FormulaC34H46BClN12O4
Molecular Weight733.09 g/mol
Exact Mass732.35
IUPAC Name(7R)-2-chloro-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one;(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(1H-pyrazol-4-yl)-7H-pteridin-6-one;1H-pyrazol-4-ylboronic acid
SMILESCC[C@@H]1C(=O)N(C)c2cnc(-c3cn[nH]c3)nc2N1C1CCCC1.CC[C@@H]1C(=O)N(C)c2cnc(Cl)nc2N1C1CCCC1.OB(O)c1cn[nH]c1
InChIInChI=1S/C17H22N6O.C14H19ClN4O.C3H5BN2O2/c1-3-13-17(24)22(2)14-10-18-15(11-8-19-20-9-11)21-16(14)23(13)12-6-4-5-7-12;1-3-10-13(20)18(2)11-8-16-14(15)17-12(11)19(10)9-6-4-5-7-9;7-4(8)3-1-5-6-2-3/h8-10,12-13H,3-7H2,1-2H3,(H,19,20);8-10H,3-7H2,1-2H3;1-2,7-8H,(H,5,6)/t13-;10-;/m11./s1
InChIKeyLPCUDIGVCFCIHD-VFQONQGVSA-N
XLogP3.09
TPSA196.48 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.09
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (7R)-2-chloro-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one;(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(1H-pyrazol-4-yl)-7H-pteridin-6-one;1H-pyrazol-4-ylboronic acid with MolForge

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Launch Full Analysis

Related Compounds

(7R)-2-chloro-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one;(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(3-phenylmethoxyphenyl)-7H-pteridin-6-one;methane;(3-phenylmethoxyphenyl)boronic acid
CID 159303115
(7R)-2-chloro-7-ethyl-5-methyl-8-(oxan-4-yl)-7H-pteridin-6-one
CID 58405475
8-cyclopentyl-7-ethyl-5-methyl-2-(2-oxo-1H-pyridin-4-yl)-7H-pteridin-6-one
CID 67254335
(7R)-2-chloro-7-ethyl-5-methyl-8-[(3R)-oxolan-3-yl]-7H-pteridin-6-one
CID 71603101
(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(1,3-thiazol-5-yl)-7H-pteridin-6-one
CID 58405599
(7R)-2-chloro-7-ethyl-5-methyl-8-[1-(2-methylpropyl)piperidin-4-yl]-7H-pteridin-6-one
CID 174674584
(1S,2S)-8'-cyclopentyl-2,5'-dimethyl-2'-(1H-pyrazol-4-yl)spiro[cyclopropane-1,7'-pteridine]-6'-one
CID 163812747
(7R)-8-cyclopentyl-7-ethyl-2-(1H-indol-2-yl)-5-methyl-7H-pteridin-6-one
CID 67261404
methyl N-[[4-(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)-3-pyridinyl]methyl]carbamate
CID 77446170
(7R)-8-cyclobutyl-7-ethyl-5-methyl-2-(3-phenyl-4-pyridinyl)-7H-pteridin-6-one
CID 58405739
(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(4-methylanilino)-7H-pteridin-6-one
CID 171081916
(6R)-3-chloro-5-cyclopentyl-6-ethyl-6H-imidazo[1,5-f]pteridine
CID 59286705

Frequently Asked Questions

What is the IUPAC name of (7R)-2-chloro-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one;(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(1H-pyrazol-4-yl)-7H-pteridin-6-one;1H-pyrazol-4-ylboronic acid?
The IUPAC name of (7R)-2-chloro-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one;(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(1H-pyrazol-4-yl)-7H-pteridin-6-one;1H-pyrazol-4-ylboronic acid (CID 159415558) is (7R)-2-chloro-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one;(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(1H-pyrazol-4-yl)-7H-pteridin-6-one;1H-pyrazol-4-ylboronic acid.
What is the SMILES notation for (7R)-2-chloro-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one;(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(1H-pyrazol-4-yl)-7H-pteridin-6-one;1H-pyrazol-4-ylboronic acid?
The canonical SMILES for (7R)-2-chloro-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one;(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(1H-pyrazol-4-yl)-7H-pteridin-6-one;1H-pyrazol-4-ylboronic acid is CC[C@@H]1C(=O)N(C)c2cnc(-c3cn[nH]c3)nc2N1C1CCCC1.CC[C@@H]1C(=O)N(C)c2cnc(Cl)nc2N1C1CCCC1.OB(O)c1cn[nH]c1.
What is the InChIKey of (7R)-2-chloro-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one;(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(1H-pyrazol-4-yl)-7H-pteridin-6-one;1H-pyrazol-4-ylboronic acid?
The InChIKey is LPCUDIGVCFCIHD-VFQONQGVSA-N. The full InChI is InChI=1S/C17H22N6O.C14H19ClN4O.C3H5BN2O2/c1-3-13-17(24)22(2)14-10-18-15(11-8-19-20-9-11)21-16(14)23(13)12-6-4-5-7-12;1-3-10-13(20)18(2)11-8-16-14(15)17-12(11)19(10)9-6-4-5-7-9;7-4(8)3-1-5-6-2-3/h8-10,12-13H,3-7H2,1-2H3,(H,19,20);8-10H,3-7H2,1-2H3;1-2,7-8H,(H,5,6)/t13-;10-;/m11./s1.
What are the key properties of (7R)-2-chloro-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one;(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(1H-pyrazol-4-yl)-7H-pteridin-6-one;1H-pyrazol-4-ylboronic acid?
(7R)-2-chloro-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one;(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(1H-pyrazol-4-yl)-7H-pteridin-6-one;1H-pyrazol-4-ylboronic acid has a molecular weight of 733.09 g/mol, XLogP of 3.09, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-chloro-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one;(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(1H-pyrazol-4-yl)-7H-pteridin-6-one;1H-pyrazol-4-ylboronic acid is sourced from PubChem (CID 159415558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).